confidential
type: Rights Statement
type: NamedIndividual
usage note: Disclosure of this data could cause damage to interested parties such as public administrations and businesses. It may refer to personal and professional information as well as to information in the context of business, commerce or trade.
definition: Information that is not disclosed.

non-public
type: Rights Statement
type: NamedIndividual
usage note: This category may include resources that contain sensitive or personal information.
definition: Not publicly accessible for privacy, security or other reasons.

public
type: Rights Statement
type: NamedIndividual
usage note: Permissible obstacles include registration and request for API keys, as long as anyone can request such registration and/or API keys.
definition: Publicly accessible by everyone.

restricted
type: Rights Statement
type: NamedIndividual
usage note: This category may include resources that require payment, resources shared under non-disclosure agreements, resources for which the publisher or owner has not yet decided if they can be publicly released.
definition: Only available under certain conditions.

sensitive
type: Rights Statement
type: NamedIndividual
definition: Sensitive non-classified (SNC) information, information whose unauthorised disclosure could cause damage to the Commission or other interested parties such as businesses, companies, intellectual property or personal data but which is not EU classified information.

participates in
type: ObjectProperty
label: participates_in
IAO_0000111: participates in
IAO_0000112: this blood clot participates in this blood coagulation
IAO_0000112: this input material (or this output material) participates in this process
IAO_0000112: this investigator participates in this investigation
IAO_0000115: a relation between a continuant and a process, in which the continuant is somehow involved in the process
IAO_0000118: participates_in
has alternative id: OBO_REL:0000020
has OBO namespace: relationship
sub property of: participatesTo
preferred label: participatesIn

accessRights
type: ObjectProperty
usage note: Access Rights may include information regarding access or restrictions based on privacy, security, or other policies. The following preferred Rights Statement individuals are defined: `accr:PUBLIC`, `accr:NON_PUBLIC`, `accr:CONFIDENTIAL`, `accr:RESTRICTED`, `accr:SENSITIVE`
domain: Resource
range: Rights Statement
sub property of: hasProperty
definition: Information about who can access the resource or an indication of its security status.

creator
type: ObjectProperty
domain: Resource
range: Agent
sub property of: wasAttributedTo
definition: An entity responsible for producing the resource.

description
type: AnnotationProperty
description: Description may include but is not limited to: an abstract, a table of contents, a graphical representation, or a free-text account of the resource.
comment: An account of the resource.

format
type: AnnotationProperty
usage note: dcat:mediaType SHOULD be used if the type of the distribution is defined by [IANA](https://www.w3.org/TR/vocab-dcat-3/#bib-iana-media-types).
domain: Distribution
definition: The file format of the Distribution.

identifier
type: AnnotationProperty
usage note: Recommended practice is to identify the resource by means of a string conforming to an identification system. Examples include International Standard Book Number (ISBN), Digital Object Identifier (DOI), and Uniform Resource Name (URN). Persistent identifiers should be provided as HTTP URIs.
domain: Agent
definition: URI or other unique identifier of the resource being described.

releaseDate
type: DatatypeProperty
domain: Resource
range: dateTime
alternative label: issued
definition: The date of formal issuance (e.g., publication) of the resource.

license
type: ObjectProperty
domain: Resource
range: License Document
sub property of: hasProperty
definition: A licence under which the resource is made available.

rightsHolder
type: ObjectProperty
description: A person or organization owning or managing rights over the resource.
range: Agent
sub property of: isRepresentedBy

source
type: AnnotationProperty
comment: This property is intended to be used with non-literal values. The described resource may be derived from the related resource in whole or in part. Best practice is to identify the related resource by means of a URI or a string conforming to a formal identification system.
definition: A related resource from which the described resource is derived.

title
type: AnnotationProperty
usage note: This property can be repeated for parallel language versions of the name.
domain: Resource
range: langString
definition: A name given to the resource.

atomic polarizability sum
type: Class
subclass of: ChargeDelocalizationDescriptor
definition: atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens).
preferred label: AtomicPolarizabilitySum

partial positive surface area
type: Class
subclass of: surface area descriptor
alternative label: PPSA-1
definition: sum of surface area on positive parts of molecule
preferred label: PartialPositiveSurfaceArea

PPSA-2
type: Class
subclass of: surface area descriptor
definition: partial positive surface area * total positive charge on the molecule
preferred label: PPSAMinus2

RStereochemicalDescriptor
type: Class
subclass of: RSStereochemicalDescriptor
disjoint with: SStereochemicalDescriptor
definition: R stereochemical descriptor

charge weighted partial positive surface area
type: Class
subclass of: surface area descriptor
alternative label: PPSA-3
definition: charge weighted partial positive surface area
preferred label: ChargeWeightedPartialPositiveSurfaceArea

atomic order
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: positional descriptor
subclass of: Data
definition: Atomic order is an atomic descriptor that specifies the ordinal position of an atom.
preferred label: AtomicOrder

partial negative surface area
type: Class
subclass of: surface area descriptor
alternative label: PNSA-1
definition: sum of surface area on negative parts of molecule
preferred label: PartialNegativeSurfaceArea

PNSA-2
type: Class
subclass of: surface area descriptor
definition: partial negative surface area * total negative charge on the molecule
preferred label: PNSAMinus2

SMARTS descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification.
preferred label: SMARTSDescriptor

zagreb index
type: Class
subclass of: count descriptor
definition: The sum of the squared atom degrees of all heavy atoms.
preferred label: ZagrebIndex

PlusStereochemicalDescriptor
type: Class
subclass of: PlusMinusStereochemicalDescriptor
disjoint with: MinusStereochemicalDescriptor
definition: + stereochemical descriptor

DStereochemicalDescriptor
type: Class
subclass of: DLStereochemicalDescriptor
disjoint with: LStereochemicalDescriptor
definition: D stereochemical descriptor

chemical connectivity table
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity.
preferred label: ChemicalConnectivityTable

MOLfile
type: Class
subclass of: file
definition: A MOLfile is a file which contains a MOLfile encoding of a chemical structure representation. It is the concretization of a MOLfile descriptor.

bond order descriptor
type: Class
subclass of: geometric descriptor
definition: A bond order descriptor is a descriptor associated with a bond in a chemical entity which indicates the order of the bond (single, double or triple).
preferred label: BondOrderDescriptor

functional group descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: A functional group descriptor is a structural descriptor which describes specific groups of atoms within molecules that are responsible for the characteristic chemical reactions of those molecules.
preferred label: FunctionalGroupDescriptor

neutron count
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: count descriptor
definition: The (integer) number of neutrons in the atoms nucleus.
preferred label: NeutronCount

proton count
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: count descriptor
definition: The (integer) number of protons in the atoms nucleus.
preferred label: ProtonCount

CisStereochemicalDescriptor
type: Class
subclass of: CisMinustransStereochemicalDescriptor
definition: Cis stereochemical descriptor

TransStereochemicalDescriptor
type: Class
subclass of: CisMinustransStereochemicalDescriptor
definition: Trans stereochemical descriptor

AtomicMassDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: MassDescriptor
definition: Atomic mass descriptor

atomic degree
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: count descriptor
definition: The integer number of non-H substituents of an atom.
preferred label: AtomicDegree

atomic valence
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ElectronicDescriptor
definition: Atomic valence is an atomic descriptor that specifies the maximum number of univalent atoms (originally hydrogen or chlorine atoms) which may combine with an atom of the element under consideration, or with a fragment, or for which an atom of this element can be substituted [source: IUPAC Gold Book - http://goldbook.iupac.org/V06588.html]
preferred label: AtomicValence

atomic hardness descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ChargeDelocalizationDescriptor
definition: An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom.
preferred label: AtomicHardnessDescriptor

atomic softness descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ChargeDelocalizationDescriptor
definition: An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom.
preferred label: AtomicSoftnessDescriptor

molecular QSAR descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: QSAR descriptor
definition: A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity.
preferred label: MolecularQSARDescriptor

cycle basis
type: Class
subclass of: structural descriptor
definition: The cycle basis of a molecular structure is the smallest set of cycles (closed paths) formed in the graph representation of the structure, from which all other cycles can be computed.
preferred label: CycleBasis

trivial name
type: Class
subclass of: molecular entity name
definition: A trivial name is a molecular entity name that is in common public use and may not be related to the structure of the molecular entity.
preferred label: TrivialName

fused cycles
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond.
preferred label: FusedCycles

atomic QSAR descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: QSAR descriptor
definition: An atomic QSAR descriptor is a QSAR descriptor which gives a quantitative value to some aspect of an atom which is part of a molecular entity.
preferred label: AtomicQSARDescriptor

MOLfile descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification.
preferred label: MOLfileDescriptor

atomic connectivity index
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: geometric descriptor
definition: An atomic connectivity index is an atomic descriptor that is a measure of atomic connectivity, which can take various forms (e.g. zero-order, or first-order).
preferred label: AtomicConnectivityIndex

Wiener path number
type: Class
subclass of: topological descriptor
definition: Half the sum of all the distance matrix entries, topological index of atom-atom distances.
preferred label: WienerPathNumber

formal charge descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: charge descriptor
definition: The formal charge gives the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity. The formal charge of any atom in a molecule can be calculated by the following equation: FC = number of valence electrons of the atom in isolation (atom in ground state) - number of non-bonding electrons on this atom in the molecule - half the total number of electrons shared in covalent bonds with other atoms in the molecule. [source:wikipedia]
preferred label: FormalChargeDescriptor

partial charge descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: charge descriptor
definition: A partial charge descriptor gives the charge with an absolute value of less than one elementary charge unit (that is, smaller than the charge of the electron). [source:wikipedia]
preferred label: PartialChargeDescriptor

electronegativity descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ElectronicDescriptor
definition: An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom.
preferred label: ElectronegativityDescriptor

bond multiplicity descriptor
type: Class
subclass of: ElectronicDescriptor
definition: A bond multiplicity descriptor is a chemical descriptor that in primitive cases is defined as half of the difference between the number of bonding and antibonding electrons in a particular system, but may also be defined with relation to the strength of a single bond.
preferred label: BondMultiplicityDescriptor

bond length descriptor
type: Class
subclass of: dimensional extent descriptor
definition: A bond length descriptor is a dimensional extent descriptor which gives the measured or predicted (idealised) length of an atom to atom bond within a chemical entity.
preferred label: BondLengthDescriptor

Wiener polarity number descriptor
type: Class
subclass of: topological descriptor
definition: Half the sum of all the distance matrix entries with a value of 3
preferred label: WienerPolarityNumberDescriptor

PubChemSubstanceIdentifier(SID)
type: Class
subclass of: PubChemIdentifier
definition: PubChem substance identifier (SID)

generic SMILES descriptor
type: Class
subclass of: SMILES descriptor
definition: a generic SMILES descriptor is a SMILES descriptor that denotes only the labeled molecular graph (i.e. atoms and bonds, but no chiral or isotopic information).
preferred label: GenericSMILESDescriptor

charge weighted partial negative surface area
type: Class
subclass of: surface area descriptor
alternative label: PNSA-3
definition: charge weighted partial negative surface area
preferred label: ChargeWeightedPartialNegativeSurfaceArea

DPSA-1
type: Class
subclass of: surface area descriptor
definition: difference of PPSA-1 and PNSA-1
preferred label: DPSAMinus1

DPSA-2
type: Class
subclass of: surface area descriptor
definition: difference of FPSA-2 and PNSA-2
preferred label: DPSAMinus2

DPSA-3
type: Class
subclass of: surface area descriptor
definition: difference of PPSA-3 and PNSA-3
preferred label: DPSAMinus3

FPSA-1
type: Class
subclass of: surface area descriptor
definition: PPSA-1 / total molecular surface area
preferred label: FPSAMinus1

FPSA-2
type: Class
subclass of: surface area descriptor
definition: PPSA-2 / total molecular surface area
preferred label: FPSAMinus2

FPSA-3
type: Class
subclass of: surface area descriptor
definition: PPSA-3 / total molecular surface area
preferred label: FPSAMinus3

FNSA-1
type: Class
subclass of: surface area descriptor
definition: PNSA-1 / total molecular surface area
preferred label: FNSAMinus1

FNSA-2
type: Class
subclass of: surface area descriptor
definition: PNSA-2 / total molecular surface area
preferred label: FNSAMinus2

FNSA-3
type: Class
subclass of: surface area descriptor
definition: PNSA-3 / total molecular surface area
preferred label: FNSAMinus3

WPSA-1
type: Class
subclass of: surface area descriptor
definition: PPSA-1 * total molecular surface area / 1000
preferred label: WPSAMinus1

WPSA-2
type: Class
subclass of: surface area descriptor
definition: PPSA-2 * total molecular surface area /1000
preferred label: WPSAMinus2

WPSA-3
type: Class
subclass of: surface area descriptor
definition: PPSA-3 * total molecular surface area /1000
preferred label: WPSAMinus3

WNSA-1
type: Class
subclass of: surface area descriptor
definition: PNSA-1 * total molecular surface area /1000
preferred label: WNSAMinus1

WNSA-2
type: Class
subclass of: surface area descriptor
definition: PNSA-2 * total molecular surface area /1000
preferred label: WNSAMinus2

WNSA-3
type: Class
subclass of: surface area descriptor
definition: PNSA-3 * total molecular surface area /1000
preferred label: WNSAMinus3

relative positive charge
type: Class
subclass of: surface area descriptor
alternative label: RPCG
definition: most positive charge / total positive charge
preferred label: RelativePositiveCharge

relative negative charge
type: Class
subclass of: surface area descriptor
alternative label: RNCG
definition: most negative charge / total negative charge
preferred label: RelativeNegativeCharge

relative positive charge surface area
type: Class
subclass of: surface area descriptor
alternative label: RPCS
definition: most positive surface area * RPCG
preferred label: RelativePositiveChargeSurfaceArea

relative negative charge surface area
type: Class
subclass of: surface area descriptor
alternative label: RNCS
definition: most negative surface area * RNCG
preferred label: RelativeNegativeChargeSurfaceArea

THSA
type: Class
subclass of: surface area descriptor
definition: sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2

RHSA
type: Class
subclass of: surface area descriptor
definition: THSA / total molecular surface area

RPSA
type: Class
subclass of: surface area descriptor
definition: TPSA / total molecular surface area

CollectionOf3DAtomicCoordinates
type: Class
subclass of: CollectionOf3DCoordinates
definition: Collection of 3D atomic coordinates

molecular polarizability
type: Class
subclass of: ChargeDelocalizationDescriptor
alternative label: BPol
definition: Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)
preferred label: MolecularPolarizability

fragment complexity descriptor
type: Class
subclass of: complexity descriptor
alternative label: FragmentComplexity
definition: defined as @cdk.cite{Nilakantan06}
preferred label: FragmentComplexityDescriptor

VertexAdjacencyMatrixDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: geometric descriptor
definition: Vertex adjacency matrix descriptor

Petitjean Topological Shape Index
type: Class
subclass of: Petitjean Shape Index
definition: A measure of the anisotropy in a molecule (as per Petitjean et al)
preferred label: PetitjeanTopologicalShapeIndex

Petitjean Geometric Shape Index
type: Class
subclass of: Petitjean Shape Index
definition: A measure of the anisotropy in a molecule (as per Bath et al)
preferred label: PetitjeanGeometricShapeIndex

Petitjean number
type: Class
subclass of: topological descriptor
alternative label: petitjeanNumber
definition: the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the distance matrix as the count of edges between the two vertices. If r i is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r i . The graph diameter D is defined as the largest vertex eccentricity in the graph. Petitjean Number is the value of ( diameter - radius ) diameter .
preferred label: PetitjeanNumber

MLogP descriptor
type: Class
subclass of: logP descriptor
alternative label: MannholdLogP
definition: A LogP descriptor based on a simple equation using the number of carbons and hetero atoms.
preferred label: MLogPDescriptor

MaximalRatioOfLengthToBreadthDescriptor
type: Class
subclass of: RatioOfLengthToBreadthDescriptor
definition: Maximal ratio of length to breadth descriptor

MinimalRatioOfLengthToBreadthDescriptor
type: Class
subclass of: RatioOfLengthToBreadthDescriptor
definition: Minimal ratio of length to breadth descriptor

IonizationEnergyDescriptor
type: Class
IAO_0000115: An ionization energy descriptor is a descriptor that describes the minimum amount of energy required to remove an electron (to an infinite distance) from an atom or molecule in a gaseous state. X + energy → X+ + e- The term 'ionization potential' has historically been used but is now no longer recommended.
IAO_0000118: ionization energy
IAO_0000118: ionization enthalpy
IAO_0000118: ionization potential
subclass of: ChargeDelocalizationDescriptor
definition: Ionization energy descriptor

EccentricConnectivityIndexDescriptor
type: Class
subclass of: topological descriptor
alternative label: EccentricConnectivityIndex
definition: Eccentric connectivity index descriptor

acid dissociation constant
type: Class
subclass of: EquilibriumConstant
alternative label: Ka
definition: the acid dissociation constant, Ka, is quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions.
preferred label: AcidDissociationConstant

MolecularWeightCalculatedByPipelinePilot
type: Class
IAO_0000115: A molecular weight descriptor calculated by a relevant module of the Pipeline Pilot software tool.
subclass of: average molecular weight descriptor
definition: Molecular weight calculated by pipeline pilot

absolute SMILES descriptor
type: Class
subclass of: isomeric SMILES descriptor
definition: An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm.
preferred label: AbsoluteSMILESDescriptor

pi-system size
type: Class
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: count descriptor
subclass of: Data
alternative label: LargestPiSystem
definition: The integer number of atoms in a pi-orbital system.
preferred label: PiMinussystemSize

bond dissociation Gibbs energy descriptor
type: Class
subclass of: dissociation energy descriptor
definition: Bond dissociation Gibbs energy descriptor captures the Gibbs energy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
preferred label: BondDissociationGibbsEnergyDescriptor

solvation Gibbs energy descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: solvation energy descriptor
definition: The molecular entity solvation Gibbs energy descriptor reflects the Gibbs energy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
preferred label: SolvationGibbsEnergyDescriptor

BondChargeDensityDescriptor
type: Class
subclass of: charge density descriptor
definition: Bond charge density descriptor

aromatic atom count
type: Class
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: atom count
definition: A descriptor that provides the integer count of aromatic atoms in a given molecular entity.
preferred label: AromaticAtomCount

PubChemConformerIdentifier
type: Class
subclass of: PubChemCompoundIdentifier(CID)
definition: PubChem conformer identifier

bond aromaticity descriptor
type: Class
subclass of: Restriction
  on property: has value
  some values from: boolean
subclass of: aromaticity descriptor
subclass of: Data
definition: A bond aromaticity descriptor is an aromaticity descriptor associated with a bond within a chemical entity which indicates whether that bond belongs to an aromatic system.
preferred label: BondAromaticityDescriptor

formation Gibbs energy descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: formation energy descriptor
definition: The formation Gibbs energy descriptor captures the Gibbs energy associated with the formation of a molecular entity, relative to the standard state of constituent atoms. This can be measured, calculated in vacuo, or calculated with respect to a specific solvent, at a particular temperature and pressure. When calculated, the formation Gibbs energy value depends on the molecular conformation.
preferred label: FormationGibbsEnergyDescriptor

size of largest aliphatic chain
type: Class
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: size of largest chain
definition: The largest aliphatic chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest unbranched chain of atoms that does not contain aromatic atoms, within a given molecular entity.
preferred label: SizeOfLargestAliphaticChain

formation enthalpy descriptor
type: Class
IAO_0000118: enthalpy of formation
IAO_0000118: heat of formation
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: formation energy descriptor
definition: Molecular entity formation enthaply descriptor captures the enthalpy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
preferred label: FormationEnthalpyDescriptor

aromatic bond count
type: Class
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: bond count
definition: A descriptor that provides the integer count of aromatic bonds in a given molecular entity.
preferred label: AromaticBondCount

solvation entropy descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: solvation energy descriptor
definition: The molecular entity solvation entropy descriptor reflects the entropy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
preferred label: SolvationEntropyDescriptor

solvation enthalpy descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: solvation energy descriptor
definition: The molecular entity solvation enthalpy descriptor reflects the enthalpy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
preferred label: SolvationEnthalpyDescriptor

bond dissociation enthalpy descriptor
type: Class
subclass of: dissociation energy descriptor
definition: Bond dissociation enthalpy descriptor captures the enthalpy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
preferred label: BondDissociationEnthalpyDescriptor

MeltingPointDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
subclass of: MeltingPointTemperature
definition: Melting point descriptor
definition: Melting point descriptor specifies the temperature at which a chemical substance undergoes the transition from solid to liquid state under standard conditions.

formation entropy descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: formation energy descriptor
definition: Molecular entity formaiton entropy descriptor captures the entropy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
preferred label: FormationEntropyDescriptor

relative permittivity descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: ElectronicDescriptor
definition: The relative permittivity descriptor specifies the ratio of the electric field strength in vacuum to that in a given medium. It was formerly called the dielectric constant. [IUPAC Gold Book: http://goldbook.iupac.org/R05273.html ]
preferred label: RelativePermittivityDescriptor

AtomicChargeDensityDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: charge density descriptor
definition: Atomic charge density descriptor

bond dissociation entropy descriptor
type: Class
subclass of: dissociation energy descriptor
definition: Bond dissociation entropy descriptor captures the entropy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
preferred label: BondDissociationEntropyDescriptor

effective rotor count
type: Class
subclass of: count descriptor
definition: A count descriptor that takes into account flexibility of rings and rotatable bonds.
preferred label: EffectiveRotorCount

ConformerVolumeDescriptor
type: Class
subclass of: volume descriptor
definition: Conformer volume descriptor

AlanineCount
type: Class
subclass of: amino acid count
definition: Alanine count

ArginineCount
type: Class
subclass of: amino acid count
definition: Arginine count

AsparagineCount
type: Class
subclass of: amino acid count
definition: Asparagine count

AspartateCount
type: Class
subclass of: amino acid count
definition: Aspartate count

CysteineCount
type: Class
subclass of: amino acid count
definition: Cysteine count

PhenylalanineCount
type: Class
subclass of: amino acid count
definition: Phenylalanine count

GlutamateCount
type: Class
subclass of: amino acid count
definition: Glutamate count

GlutamineCount
type: Class
subclass of: amino acid count
definition: Glutamine count

GlycineCount
type: Class
subclass of: amino acid count
definition: Glycine count

IsoleucineCount
type: Class
subclass of: amino acid count
definition: Isoleucine count

ProlineCount
type: Class
subclass of: amino acid count
definition: Proline count

LeucineCount
type: Class
subclass of: amino acid count
definition: Leucine count

LysineCount
type: Class
subclass of: amino acid count
definition: Lysine count

MethionineCount
type: Class
subclass of: amino acid count
definition: Methionine count

SerineCount
type: Class
subclass of: amino acid count
definition: Serine count

ThreonineCount
type: Class
subclass of: amino acid count
definition: Threonine count

TyrosineCount
type: Class
subclass of: amino acid count
definition: Tyrosine count

ValineCount
type: Class
subclass of: amino acid count
definition: Valine count

TryptophanCount
type: Class
subclass of: amino acid count
definition: Tryptophan count

Highest Occupied Molecular Orbital Energy
type: Class
subclass of: Restriction
  on property: is about
  some values from: chemical entity
subclass of: ElectronicDescriptor
definition: A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity.
preferred label: HighestOccupiedMolecularOrbitalEnergy

Lowest Unoccupied Molecular Orbital Energy
type: Class
subclass of: Restriction
  on property: is about
  some values from: chemical entity
subclass of: ElectronicDescriptor
definition: A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity.
preferred label: LowestUnoccupiedMolecularOrbitalEnergy

acidic group count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: A descriptor that specifies the integer count of acidic groups in a given molecular entity.
preferred label: AcidicGroupCount

basic group count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: A descriptor that specifies the integer count of basic groups in a given molecular entity.
preferred label: BasicGroupCount

HybridizationDescriptor(VSEPR)
type: Class
subclass of: hybridization descriptor
definition: Hybridization descriptor (VSEPR)

InductiveAtomicHardness
type: Class
subclass of: ElectronicDescriptor
definition: Inductive atomic hardness

TPSA(fragments)
type: Class
subclass of: TopologicalPolarSurfaceAreaDescriptor
definition: TPSA (fragments)

VABCVolumeDescriptor
type: Class
subclass of: volume descriptor
definition: VABC volume descriptor

GenBankProteinIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: GenBank Protein Identifier

GenBankNucleotideIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: GenBank Nucleotide Identifier

ALogPCalculatedByPipelinePilot
type: Class
subclass of: ALogP descriptor
definition: ALogP calculated by Pipeline Pilot

PolarSurfaceAreaDescriptorCalculatedByPipelinePilot
type: Class
subclass of: PolarSurfaceAreaDescriptor
definition: Polar surface area descriptor calculated by Pipeline Pilot

HydrogenBondAcceptorCountCalculatedByPipelinePilot
type: Class
subclass of: hydrogen bond acceptor count
definition: Hydrogen bond acceptor count calculated by pipeline pilot

HydrogenBondDonorCountCalculatedByPipelinePilot
type: Class
subclass of: hydrogen bond donor count
definition: Hydrogen bond donor count calculated by pipeline pilot

RotatableBondCountCalculatedByPipelinePilot
type: Class
subclass of: rotatable bond count
definition: Rotatable bond count calculated by pipeline pilot

RuleOfFiveViolationsCalculatedByPipelinePilot
type: Class
subclass of: RuleOfFiveViolationsDescriptor
definition: Rule of five violations calculated by pipeline pilot

RuleOfThreePassesCalculatedByPipelinePilot
type: Class
subclass of: RuleOfThreePassesDescriptor
definition: Rule of three passes calculated by pipeline pilot

MedchemFriendlyDescriptorCalculatedByPipelinePilot
type: Class
subclass of: MedchemFriendlyDescriptor
definition: Medchem friendly descriptor calculated by pipeline pilot

LogPCalculatedByACDLabsPhysChemSoftware
type: Class
subclass of: logP descriptor
definition: LogP calculated by ACD/Labs PhysChem software

CHEMINF_000323
type: Class
IAO_0000115: ACD_LogD(pH7.4) Distribution Coefficient calculated at pH7.4
subclass of: LogDDescriptor
definition: LogD calculated at pH 7.4 by ACD/Labs PhysChem software

MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
type: Class
IAO_0000115: Most acidic pKa of the molecule
subclass of: pKa
definition: Most acidic pKa calculated by ACD/Labs PhysChem software library

MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
type: Class
IAO_0000115: Most basic pKa of the molecule
subclass of: pKa
definition: Most basic pKa calculated by ACD/Labs PhysChem software library

CHEMINF_000327
type: Class
IAO_0000115: These are defined according to the definitions: Acid(A) ACD_MOST_ApKa <6.5 and ACD_MOST_BpKa<8.5 Bas (B) ACD_MOST_ApKa >6.5 and ACD_MOST_BpKa>8.5 Neutral (N) ACD_MOST_ApKa >6.5 and ACD_MOST_BpKa<8.5 Zwitterion (ZW) ACD_MOST_ApKa <6.5 and ACD_MOST_BpKa>8.5
subclass of: MolecularSpeciesAtPH7.4Descriptor
definition: Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software

MolecularWeightCalculatedByThePubchemSoftwareLibrary
type: Class
subclass of: average molecular weight descriptor
definition: Molecular weight calculated by the pubchem software library

MolecularFormulaCalculatedByThePubchemSoftwareLibrary
type: Class
subclass of: molecular formula
definition: Molecular formula calculated by the pubchem software library

TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
type: Class
subclass of: total formal charge descriptor
definition: Total formal charge calculated by the pubchem software library

MonoisotopicMassCalculatedByThePubchemSoftwareLibrary
type: Class
subclass of: monoisotopic mass descriptor
definition: Monoisotopic mass calculated by the pubchem software library

ExactMassCalculatedByPubchemSoftwareLibrary
type: Class
subclass of: exact mass descriptor
definition: Exact mass calculated by pubchem software library

PubchemDepositorMinussuppliedMolecularEntityName
type: Class
IAO_0000115: A molecular entity name that has been supplied by a depositor to the PubChem database. This is just a molecular entity name with additional provenance associated.
subclass of: molecular entity name
definition: Pubchem depositor-supplied molecular entity name

logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: LogDDescriptor
definition: Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01.

hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: hydrogen bond acceptor count
definition: Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01.

hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: hydrogen bond donor count
definition: Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01.

Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: BoilingPointDescriptor
definition: The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.

number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: rotatable bond count
definition: Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01.

polar surface area calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: PolarSurfaceAreaDescriptor
definition: Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01.

molecular weight of the corresponding free base
type: Class
subclass of: average molecular weight descriptor
definition: The molecular weight for the free base chemical structure matching this chemical structure.
preferred label: MolecularWeightOfTheCorrespondingFreeBase

molar refractivity calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: molar refractivity
definition: Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01.

index of refraction calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: refractive index descriptor
definition: Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01.

molar volume calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: molar volume descriptor
definition: Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01.

density calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: density descriptor
definition: Density that has been calculated by ACD/Labs PhysChem software library version 12.01.

flash point calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: flash point descriptor
definition: Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01.

enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: enthalpy of vaporization descriptor
definition: Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01.

vapour pressure calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: vapour pressure descriptor
definition: Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.

organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: organic carbon adsorption descriptor
definition: Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01.

organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: organic carbon adsorption descriptor
definition: Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: bioconcentration factor descriptor
definition: Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: bioconcentration factor descriptor
definition: Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.

number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: RuleOfFiveViolationsDescriptor
definition: Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01.

surface tension calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: surface tension descriptor
definition: Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01.

CovalentUnitCountGeneratedByPubchemSoftwareLibrary
type: Class
subclass of: covalent unit count
definition: Covalent unit count generated by pubchem software library

DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
type: Class
subclass of: DefinedAtomStereocenterCount
definition: Defined atom stereocenter count generated by the pubchem software library

DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary
type: Class
subclass of: DefinedBondStereocenterCount
definition: Defined bond stereocenter count generated by pubchem software library

IsotopeAtomCountGeneratedByPubchemSoftwareLibrary
type: Class
subclass of: isotope atom count
definition: Isotope atom count generated by pubchem software library

HeavyAtomCountGeneratedByPubchemSoftwareLibrary
type: Class
subclass of: heavy atom count
definition: Heavy atom count generated by pubchem software library

UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
type: Class
subclass of: UndefinedAtomStereocenterCount
definition: Undefined atom stereocenter count generated by the pubchem software library

UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary
type: Class
subclass of: UndefinedBondStereocenterCount
definition: Undefined bond stereocenter count generated by the pubchem software library

CanonicalSmilesGeneratedByOEChem
type: Class
subclass of: canonical SMILES descriptor
definition: Canonical smiles generated by OEChem

IsomericSMILESGeneratedByOEChem
type: Class
subclass of: isomeric SMILES descriptor
definition: Isomeric SMILES generated by OEChem

AromaticCycleCount
type: Class
IAO_0000115: A descriptor that specifies the integer count of aromatic cycles in a given molecular entity.
IAO_0000118: aromatic rings
subclass of: CycleCount
definition: Aromatic cycle count

IUPACNameGeneratedByLexiChem
type: Class
subclass of: IUPAC name
definition: IUPAC Name generated by LexiChem

HydrogenBondDonorCountCalculatedByCactvs
type: Class
subclass of: hydrogen bond donor count
definition: Hydrogen bond donor count calculated by cactvs

HydrogenBondAcceptorCountCalculatedByCactvs
type: Class
subclass of: hydrogen bond acceptor count
definition: Hydrogen bond acceptor count calculated by cactvs

RotatableBondCountCalculatedByCactvs
type: Class
subclass of: rotatable bond count
definition: Rotatable bond count calculated by cactvs

StructureComplexityCalculatedByCactvs
type: Class
subclass of: complexity descriptor
definition: Structure complexity calculated by cactvs

TautomerCountCalculatedByCactvs
type: Class
subclass of: tautomer count
definition: Tautomer count calculated by cactvs

TPSACalculatedByCactvs
type: Class
subclass of: TPSA
definition: TPSA calculated by cactvs

Xlogp3CalculatedByTheXlogp3Software
type: Class
subclass of: XLogP descriptor
definition: Xlogp3 calculated by the xlogp3 software

InChICalculatedByLibraryVersion1.0.4
type: Class
subclass of: InChI descriptor
definition: InChI calculated by library version 1.0.4

InChIKeyGeneratedBySoftwareVersion1.0.4
type: Class
subclass of: InChIKey
definition: InChIKey generated by software version 1.0.4

chemical graph
type: Class
subclass of: structural descriptor
definition: A chemical graph is a structural descriptor in which the connectivity and constitution of the chemical entity are described in terms of a mathematical graph, usually with atoms as vertices and bonds as edges, but other variants exist.
preferred label: ChemicalGraph

ChemSpider identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by ChemSpider.
preferred label: ChemSpiderIdentifier

DrugBank identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by DrugBank.
preferred label: DrugBankIdentifier

ChEBI identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by ChEBI.
preferred label: ChEBIIdentifier

HMDB identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by Human Metabolome Database.
preferred label: HMDBIdentifier

KEGG identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by KEGG.
preferred label: KEGGIdentifier

Reactome identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Database identifier used by Reactome.
preferred label: ReactomeIdentifier

ChEMBL identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the ChEMBL database for compounds, assays, target, etc.
preferred label: ChEMBLIdentifier

StructuralAlertCount
type: Class
IAO_0000115: The number of structural alerts, that is, unwanted features as defined according to the procedure followed in Brenk et al., 2008. Brenk R, et al. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. Chem Med Chem. 2008;3:435–444.
subclass of: count descriptor
definition: Structural alert count

WeightedQuantitativeEstimateOfDrugMinuslikeness
type: Class
IAO_0000115: A descriptor which gives a quantitative estimate of drug likeness according to the procedure outlined in Bickerton et al., 2012. http://www.ncbi.nlm.nih.gov/pubmed/22270643 Nat Chem. 2012 Jan 24;4(2):90-8. doi: 10.1038/nchem.1243. Quantifying the chemical beauty of drugs. Bickerton GR, Paolini GV, Besnard J, Muresan S, Hopkins AL.
IAO_0000118: QED weighted
subclass of: physical descriptor
definition: Weighted quantitative estimate of drug-likeness

freezing point descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions.
preferred label: FreezingPointDescriptor

Henry's Law constant
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: Henry's law, formulated by William Henry in 1803, states "At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid." Henry's law can be put into mathematical terms (at constant temperature) as p = kHc where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry's law constant, depends on the solute, the solvent and the temperature.
preferred label: HenrysLawConstant

atmospheric OH rate constant
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity.
preferred label: AtmosphericOHRateConstant

upper explosive limit descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature.
preferred label: UpperExplosiveLimitDescriptor

lower explosive limit descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature
preferred label: LowerExplosiveLimitDescriptor

minimum explosive concentration descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the minimum explosive concentration.
preferred label: MinimumExplosiveConcentrationDescriptor

specific gravity descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases.
preferred label: SpecificGravityDescriptor

relative density descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature.
preferred label: RelativeDensityDescriptor

vapor density descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen.
preferred label: VaporDensityDescriptor

odor detection threshold descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell.
preferred label: OdorDetectionThresholdDescriptor

pH descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution.
preferred label: PHDescriptor

evaporation rate descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor of the rate of evaporation of a liquid under standard conditions.
preferred label: EvaporationRateDescriptor

autoignition temperature descriptor
type: Class
IAO_0000118: kindling point
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition.
preferred label: AutoignitionTemperatureDescriptor

soil half-life descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions.
preferred label: SoilHalfMinuslifeDescriptor

CAS registry number
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the Chemical Abstracts Service database.
preferred label: CASRegistryNumber

EC number
type: Class
label: EINECS No
label: European Community number
subclass of: ChemicalDatabaseIdentifier
definition: A seven-digit identifier for chemical substances for regulatory purposes within the European Union.
preferred label: ECNumber
preferred label: EINECSNo
preferred label: EuropeanCommunityNumber

MetalAtomCount
type: Class
IAO_0000115: A descriptor that specifies the integer count of metal atoms in a given chemical entity.
subclass of: atom count
definition: Metal atom count

OxygenAtomCount
type: Class
IAO_0000115: A descriptor that specifies the integer count of oxygen atoms in a given chemical entity.
subclass of: atom count
definition: Oxygen atom count

ChemSpiderUnvalidatedSynonym
type: Class
IAO_0000115: A molecular entity name in the ChemSpider database which has not been validated by a curator.
IAO_0000117: Person: Colin Batchelor
subclass of: molecular entity name
definition: ChemSpider unvalidated synonym

ValidatedChemicalDatabaseIdentifier
type: Class
IAO_0000115: A chemical database identifier which has been validated by a curator.
IAO_0000117: Person: Colin Batchelor
subclass of: ChemicalDatabaseIdentifier
definition: Validated chemical database identifier

ChemSpiderTitle
type: Class
IAO_0000115: A ChemSpider validated synonym that has been identified as a title by the ChemSpider software.
subclass of: ChemSpiderValidatedSynonym
definition: ChemSpider title

CHEMINF_000484
type: Class
IAO_0000117: Person: Colin Batchelor
subclass of: average molecular weight descriptor
definition: Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01

CHEMINF_000485
type: Class
IAO_0000117: Person: Colin Batchelor
subclass of: monoisotopic mass descriptor
definition: Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01

EnergyBandGap
type: Class
IAO_0000115: A descriptor that describes the energy range in a solid where no electron states can exist. In graphs of the electron band structure of solids, the band gap generally refers to the energy difference (in electron volts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. [http://en.wikipedia.org/wiki/Band_gap]
IAO_0000118: band gap
IAO_0000118: energy gap
subclass of: energetic descriptor
definition: Energy band gap

MetalElementMassDescriptor
type: Class
IAO_0000115: A descriptor describing the mass of the metal element component of a composite substance.
IAO_0000118: metal element mass
subclass of: MassDescriptor
definition: Metal element mass descriptor

molecular formula calculated by ACD/Labs PhysChem software library version 12.01
type: Class
subclass of: molecular formula
definition: Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01.

PartitionCoefficient
type: Class
IAO_0000115: The ratio of a dissolved substance in a two-phase system, giving a measure of the difference in solubility of the substance in the two phases.
subclass of: physical descriptor
definition: Partition coefficient

NumericChemicalDescriptor
type: Class
subclass of: chemical descriptor
definition: Numeric chemical descriptor

TextualChemicalDescriptor
type: Class
subclass of: chemical descriptor
definition: Textual chemical descriptor

ChemicalSubstanceDescriptor
type: Class
subclass of: chemical descriptor
definition: Chemical substance descriptor

group of an atom
type: Class
subclass of: ConstitutionalDescriptor
definition: Descriptor that returns the group in the periodic table of a given atom.
preferred label: GroupOfAnAtom

NInChI descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: structural descriptor
definition: An InChI-like descriptor for nanomaterials.
preferred label: NInChIDescriptor

TUCAN descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: PolyatomicEntity
subclass of: identifying descriptor
subclass of: structural descriptor
definition: TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding.
preferred label: TUCANDescriptor

ACD/Labs index name
type: Class
type: NamedIndividual
IAO_0000118: index name
creator: http://orcid.org/0000-0002-4378-6061
date: 2022-07-11T08:20:10+00:00
source: https://www.acdlabs.com/products/name/
subclass of: molecular entity name
definition: A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs.
preferred label: ACDLabsIndexName

InChI with fixedH layer
type: Class
type: NamedIndividual
creator: http://orcid.org/0000-0002-4378-6061
date: 2022-07-11T08:22:02+00:00
source: https://doi.org/10.1186%2Fs13321-015-0068-4
subclass of: InChI descriptor
definition: An InChI descriptor that is not the standard and that is created with the fixedH layer option. The fixedH layer is appended to the standard InChI and lists the exact position of the tautomeric hydrogen atoms. It is useful when one wants to represent a specific tautomer of a given structure, because if the InChIs for the tautomers were created without the fixedH layer option, the normalization performed by the InChI generation program would result in these InChIs being identical.
preferred label: InChIWithFixedHLayer

ChEBIName
type: Class
IAO_0000115: A ChEBI name is a preferred name annotated by the ChEBI database. The ChEBI name has the additional feature that it is unique within the ChEBI dataset.
subclass of: preferred name
definition: ChEBI name

DrugTradeName
type: Class
IAO_0000115: Trade name of a drug compound.
subclass of: molecular entity name
definition: Drug trade name

InternationalNonMinusproprietaryName
type: Class
IAO_0000115: International Non-proprietary Name, defined by the WHO.
short name: INN
subclass of: molecular entity name
definition: International Non-proprietary Name

Unique Ingredient Identifier
type: Class
short name: UNII
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the USA Food and Drug Administration.
preferred label: UniqueIngredientIdentifier

LipidMaps identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the LipidMaps database, http://www.lipidmaps.org/.
preferred label: LipidMapsIdentifier

National Service Center number
type: Class
short name: NSC number
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the Cancer Chemotherapy National Service Center.
preferred label: NationalServiceCenterNumber

RTECS identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/).
preferred label: RTECSIdentifier

European Registry of Materials identifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: Identifier used by the European Registry of Materials (https://nanocommons.github.io/identifiers/).
preferred label: EuropeanRegistryOfMaterialsIdentifier

SwissLipidsIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: SwissLipids identifier

MolMeDBIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: MolMeDB identifier

PDBLigandIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: PDB ligand identifier

PDBStructureIdentifier
type: Class
short name: PDB identifier
subclass of: ChemicalDatabaseIdentifier
definition: PDB structure identifier

CHEMINF_000802
type: Class
subclass of: RuleOfFiveViolationsDescriptor
definition: Number of rule of five violations calculated by RDKit software library version 2015_09_2

CHEMINF_000803
type: Class
subclass of: hydrogen bond acceptor count
definition: Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2

CHEMINF_000804
type: Class
subclass of: hydrogen bond donor count
definition: Hydrogen bond donor count calculated by RDKit software library version 2015_09_2

CHEMINF_000805
type: Class
subclass of: logP descriptor
definition: LogP descriptor calculated by RDKit software library version 2015_09_2

CHEMINF_000806
type: Class
subclass of: molecular formula
definition: Molecular formula calculated by RDKit software library version 2015_09_2

CHEMINF_000807
type: Class
subclass of: average molecular weight descriptor
definition: Average molecular weight calculated by RDKit software library version 2015_09_2

CHEMINF_000808
type: Class
subclass of: PolarSurfaceAreaDescriptor
definition: Total polar surface area calculated by RDKit software library version 2015_09_2

Bond Polarizabilities
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: ElectronicDescriptor
definition: Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
preferred label: BondPolarizabilities

oxidation state
type: Class
source: https://doi.org/10.1351/goldbook.O04365
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ElectronicDescriptor
subclass of: AtomicDescriptor
definition: Oxidation state is an atomic descriptor that gives the degree of oxidation of an atom in terms of counting electrons. The higher the oxidation state (OS) of a given atom, the greater is its degree of oxidation. [source: IUPAC Gold Book - https://doi.org/10.1351/goldbook.O04365]
preferred label: OxidationState

connectivity SMILES descriptor
type: Class
subclass of: SMILES descriptor
definition: A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information.
preferred label: ConnectivitySMILESDescriptor

BCUT
type: Class
doi: http://dx.doi.org/10.1021/ci980137x
short name: BCUT
subclass of: topological descriptor
definition: Eigenvalue based descriptor noted for its utility in chemical diversity.

bond partial pi charge
type: Class
short name: bondPartialPiCharge
subclass of: ElectronicDescriptor
definition: Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge).
preferred label: BondPartialPiCharge

bond partial sigma charge
type: Class
short name: bondPartialSigmaCharge
subclass of: ElectronicDescriptor
definition: Descriptor that calculates bond-sigma Partial charge of a bond.
preferred label: BondPartialSigmaCharge

bond partial total charge
type: Class
short name: bondPartialTCharge
subclass of: ElectronicDescriptor
definition: Descriptor that calculates bond-total Partial charge of a bond.
preferred label: BondPartialTotalCharge

bond sigma electronegativity
type: Class
short name: bondSigmaElectronegativity
subclass of: ElectronicDescriptor
definition: Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond.
preferred label: BondSigmaElectronegativity

bonds to Atom
type: Class
short name: bondsToAtom
comment: This is the shortest distance between a pair of atoms in a graph, defined as the number of edges in the shortest path between the atom pair in the molecular graph.
subclass of: topological descriptor
definition: Descriptor based on the number of bonds on the shortest path between two atoms (topological distance).
preferred label: BondsToAtom

chi chain indices
type: Class
short name: chiChain
comment: It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
subclass of: topological descriptor
definition: Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7.
preferred label: ChiChainIndices

chi cluster indices
type: Class
short name: chiCluster
comment: It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
subclass of: topological descriptor
definition: Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6.
preferred label: ChiClusterIndices

chi path indices
type: Class
short name: chiPath
comment: It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
subclass of: topological descriptor
definition: Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7.
preferred label: ChiPathIndices

chi path-cluster indices
type: Class
short name: chiPathCluster
comment: It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
subclass of: topological descriptor
definition: Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6.
preferred label: ChiPathMinusclusterIndices

gravitational index (square and cube roots)
type: Class
doi: http://dx.doi.org/10.1021/ci980029a
short name: gravitationalIndex_SquareAndCubeRoots
subclass of: gravitational index
definition: Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index.
preferred label: GravitationalIndex(squareAndCubeRoots)

acceptor field atoms (Boehm,Klebe)
type: Class
doi: http://dx.doi.org/10.1021/jm011039x
short name: hBondAcceptorsBoehmKlebe
subclass of: ElectronicDescriptor
definition: Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition.
preferred label: AcceptorFieldAtoms(Boehm,Klebe)

hydrogen bond acceptors (Daylight)
type: Class
short name: hBondacceptorsDaylight
comment: SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
subclass of: ElectronicDescriptor
definition: Descriptor that calculates the number of hydrogen bond acceptors (by Daylight).
preferred label: HydrogenBondAcceptors(Daylight)

acceptors or donors field atoms (Boehm,Klebe)
type: Class
doi: http://dx.doi.org/10.1021/jm011039x
short name: hBondAcceptorsDonorsBoehmKlebe
subclass of: ElectronicDescriptor
definition: Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe.
preferred label: AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)

donor field atoms (Boehm,Klebe)
type: Class
doi: http://dx.doi.org/10.1021/jm011039x
short name: hBondDonorsBoehmKlebe
subclass of: ElectronicDescriptor
definition: Counts the number of donor field atoms for an amino hydrogen probe.
preferred label: DonorFieldAtoms(Boehm,Klebe)

hydrogen bond donors (Daylight)
type: Class
short name: hBondDonorsDaylight
comment: SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
subclass of: ElectronicDescriptor
definition: Descriptor that calculates the number of hydrogen bond donors (by Daylight).
preferred label: HydrogenBondDonors(Daylight)

proton belonging to an aromatic system
type: Class
short name: isProtonInAromaticSystem
subclass of: ConstitutionalDescriptor
definition: Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions.
preferred label: ProtonBelongingToAnAromaticSystem

proton belonging to a pi-system
type: Class
short name: isProtonInConjugatedPiSystem
subclass of: ConstitutionalDescriptor
definition: Descriptor returns true if the protons is directly bonded to a pi system.
preferred label: ProtonBelongingToAPiMinussystem

Kier Hall SMARTS
type: Class
doi: http://dx.doi.org/10.3390/91201004
short name: kierHallSmarts
subclass of: topological descriptor
definition: Counts the number of occurrences of the E-state fragments.
preferred label: KierHallSMARTS

molecular distance edge
type: Class
doi: http://dx.doi.org/10.1021/ci970109z
short name: mde
subclass of: topological descriptor
definition: Evaluate molecular distance edge descriptors for C, N and O.
preferred label: MolecularDistanceEdge

moments of inertia
type: Class
short name: momentOfInertia
subclass of: geometric descriptor
definition: Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.
preferred label: MomentsOfInertia

partial total charge (MMFF94)
type: Class
short name: partialTChargeMMFF94
subclass of: ElectronicDescriptor
definition: Descriptor that calculates total partial charges of an heavy atom.
preferred label: PartialTotalCharge(MMFF94)

period of an atom
type: Class
short name: period
subclass of: ConstitutionalDescriptor
definition: Descriptor that returns the period in the periodic table of an atom belonging to an atom container.
preferred label: PeriodOfAnAtom

pi-contact of two atoms
type: Class
short name: piContact
subclass of: ConstitutionalDescriptor
definition: Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms).
preferred label: PiMinuscontactOfTwoAtoms

proton total partial charge
type: Class
short name: protonPartialCharge
subclass of: ElectronicDescriptor
definition: Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE).
preferred label: ProtonTotalPartialCharge

RDF proton descriptor
type: Class
doi: http://dx.doi.org/10.1021/ac010737m
short name: rdfProtonCalculatedValues
comment: This is a mixed descriptor: topological, geometrical and electronic descriptor.
subclass of: topological descriptor
definition: Calculation of RDF proton descriptor.
preferred label: RDFProtonDescriptor

TAE RECON descriptors for amino acid sequences
type: Class
doi: http://dx.doi.org/10.1016/0097-8485(94)00052-G
short name: taeAminoAcid
comment: {@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}
subclass of: ElectronicDescriptor
definition: Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences.
preferred label: TAERECONDescriptorsForAminoAcidSequences

weighted path
type: Class
short name: weightedPath
subclass of: topological descriptor
definition: The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching.
preferred label: WeightedPath

WHIM
type: Class
short name: WHIM
comment: Todeschini, R. and Gramatica, P.. New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design. 1998, pp. 355-380. Mixed descriptors: molecular size, shape, symmetry, and atom distribution and density. Uses 3D coordinates, PCA and it calculates 10 descriptors.
subclass of: topological descriptor
definition: Holistic descriptors described by Todeschini et al.

Moreau-Broto Autocorrelation (charge) descriptors
type: Class
short name: autoCorrelationCharge
comment: ATSc1 - ATSc5
subclass of: topological descriptor
definition: The Moreau-Broto autocorrelation descriptors using partial charges.

Moreau-Broto autocorrelation (mass) descriptors
type: Class
short name: autoCorrelationMass
comment: ATSm1 - ATSm5
subclass of: topological descriptor
definition: The Moreau-Broto autocorrelation descriptors using atomic weight.

Moreau-Broto autocorrelation (polarizability) descriptors
type: Class
short name: autoCorrelationPolarizability
comment: ATSp1 - ATSp5
subclass of: topological descriptor
definition: The Moreau-Broto autocorrelation descriptors using polarizability.

carbon types
type: Class
short name: carbonTypes
comment: C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3
subclass of: topological descriptor
definition: Characterizes the carbon connectivity in terms of hybridization
preferred label: CarbonTypes

carbon connectivity index (order 0)
type: Class
short name: chi0C
subclass of: topological descriptor
definition: Descriptor that calculates the carbon connectivity index (order 0).
preferred label: CarbonConnectivityIndex(order0)

valence connectivity index (order 0)
type: Class
short name: chi0v
subclass of: topological descriptor
definition: Descriptor that calculates atomic valence connectivity index (order 0).
preferred label: ValenceConnectivityIndex(order0)

valence carbon connectivity index (order 0)
type: Class
short name: chi0vC
subclass of: topological descriptor
definition: Descriptor that calculates carbon valence connectivity index (order 0).
preferred label: ValenceCarbonConnectivityIndex(order0)

carbon connectivity index (order 1)
type: Class
short name: chi1C
subclass of: topological descriptor
definition: Descriptor that calculates carbon connectivity index (order 1).
preferred label: CarbonConnectivityIndex(order1)

valence connectivity index (order 1)
type: Class
short name: chi1v
subclass of: topological descriptor
definition: Descriptor that calculates atomic valence connectivity index (order 1).
preferred label: ValenceConnectivityIndex(order1)

valence carbon connectivity index (order 1)
type: Class
short name: chi1vC
subclass of: topological descriptor
definition: Descriptor that calculates carbon valence connectivity index (order 1).
preferred label: ValenceCarbonConnectivityIndex(order1)

distance to atom
type: Class
short name: distanceToAtom
subclass of: geometric descriptor
definition: Descriptor that calculates the 3D distance between two atoms.
preferred label: DistanceToAtom

effective polarizability
type: Class
short name: effectivePolarizability
comment: EffectiveAtomPolarizabilityDescriptor, effAtomPol
subclass of: ElectronicDescriptor
definition: Descriptor that calculates the effective polarizability of a given heavy atom.
preferred label: EffectivePolarizability

hybridization ratio
type: Class
short name: hybratio
comment: It reports the fraction of sp3 carbons to sp2 carbons as Nsp3/ (Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products , which usually have a high value of the sp3 to sp2 ratio. Other short names: HybridizationRatio, HybRatio.
subclass of: topological descriptor
definition: Characterizes molecular complexity in terms of carbon hybridization states.
preferred label: HybridizationRatio

Kier and Hall kappa molecular shape indices
type: Class
short name: kierValues
comment: Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs. First kappa shape index is given by n ( n - 1 ) 2 m 2 , second kappa shape index is given by ( n - 1 ) ( n - 2 ) 2 p 2 2 and third kappa shape index is given by ( n - 1 ) ( n - 3 ) 2 p 3 2 for odd n and ( n - 3 ) ( n - 2 ) 2 p 3 2 for enev n, where n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3. Other short names: KappaShapeIndices, Kier1, Kier2, Kier3.
subclass of: topological descriptor
definition: Descriptor that calculates Kier and Hall kappa molecular shape indices.
preferred label: KierAndHallKappaMolecularShapeIndices

partial pi charge
type: Class
doi: http://dx.doi.org/10.1002/ange.19850970818
short name: partialPiCharge
comment: Other short_name: pepe.
subclass of: ElectronicDescriptor
definition: Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE).
preferred label: PartialPiCharge

partial sigma charge
type: Class
doi: http://dx.doi.org/10.1016/0040-4020(80)80168-2
short name: partialSigmaCharge
subclass of: ElectronicDescriptor
definition: Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili.
preferred label: PartialSigmaCharge

pi electronegativity
type: Class
short name: piElectronegativity
comment: Pi electronegativity is given by X = a + b q + c ( q 2 ) , where a, b and c are Gasteiger Marsili parameters, and q is the sigma charge. Other short_name: elecPiA.
subclass of: ElectronicDescriptor
definition: Descriptor that returns the pi electronegativity for a given atom.
preferred label: PiElectronegativity

seeAlso
type: AnnotationProperty
comment: Further information about the subject resource.

definition
type: AnnotationProperty
usage note: This property can be repeated for parallel language versions of the description.
domain: Resource
range: langString
definition: A free-text account of the resource.

accessURL
type: AnnotationProperty
usage note: The resource at the access URL may contain information about how to get the Dataset.
domain: Distribution
range: anyURI
definition: A URL that gives access to a Distribution of the Dataset. E.g. landing page, feed, SPARQL endpoint. Use for all cases except a simple download link, in which case downloadURL is preferred.

downloadURL
type: DatatypeProperty
domain: Distribution
range: anyURI
definition: A URL that is a direct link to a downloadable file in a given format. The format is indicated by the distribution's 'dterms:format' and/or 'dcat:mediaType'.

keyword
type: AnnotationProperty
range: langString
definition: A keyword or tag describing the resource.

theme
type: ObjectProperty
comment: A main category of the resource. A resource can have multiple themes.
sub property of: hasProperty
editorial note: Status: English Definition text modified by DCAT revision team, all except for Italian and Czech translations are pending.
scope note: The set of skos:Concepts used to categorize the resources are organized in a skos:ConceptScheme describing all the categories and their relations in the catalog.

version
type: AnnotationProperty
usage note: DCAT does not prescribe how a version name / identifier should be specified, and refers for guidance to [DWBP]'s Best Practice 7: Provide a version indicator.
domain: Resource
definition: Version indicator (name or identifier) of a resource.

curator
type: ObjectProperty
usage note: Use `ddoc:curationDate` to refer to the date of curation.
domain: Resource
range: Agent
sub property of: wasAttributedTo
definition: The agent that curated the resource.

datamodel
type: ObjectProperty
range: DataModel
sub property of: hasDescription
alternative label: datamodelIRI
definition: URI of a data model describing the datum/properties of a dataset.

datumDescription
type: DatatypeProperty
range: string
definition: Human-readable description of the datum/property.

datumName
type: DatatypeProperty
range: string
definition: Name of the datum/property.
scope note: Typically the variable name used in a program or web interface. A string without spaces.

datumShape
type: DatatypeProperty
range: JSON
definition: Unit of the datum/property.
scope note: Leave empty if scalar.
scope note: List of the dimension names if the datum/property is multi-dimensional. Leave empty if it is a scalar.

datumType
type: DatatypeProperty
range: string
definition: Type of the datum/property.
scope note: Use one of bool, int, float, string. For int and float the number of bits can be added. E.g. int32, float64.

datumUnit
type: DatatypeProperty
range: string
definition: Unit of the datum/property.
scope note: Leave empty if dimensionless.
scope note: Use standard SI symbols.

AmorphousMaterial
type: Class
subclass of: MaterialByStructure
alternative label: NonCrystallineMaterial
definition: A solid lacking a repeating, ordered atomic structure (long-range order).
scope note: A amorphous material resembles a frozen liquid with atoms arranged randomly, unlike crystalline solids with periodic patterns, leading to properties like no sharp melting point, irregular shapes, and isotropic characteristics (uniform properties in all directions).

AtomicInteractionModel
type: Class
subclass of: AtomisticModel
definition: A physics-based model based on a physics equation describing the interaction between atoms.

AtomisticMolecularDynamics
type: Class
subclass of: AtomisticModel
definition: Atomistic model that models the physical movements of atoms and molecules over time by numerically solving Newton’s equations of motion.

BondedAtom
type: Class
subclass of: Atom
definition: A bonded atom that shares at least one electron to the atom-based entity of which is part of.
scope note: A real bond between atoms is always something hybrid between covalent, metallic and ionic. In general, metallic and ionic bonds have atoms sharing electrons.
scope note: The bond types that are covered by this definition are the strong electronic bonds: covalent, metallic and ionic.
scope note: This class can be used to represent molecules as simplified quantum systems, in which outer molecule shared electrons are un-entangled with the inner shells of the atoms composing the molecule.

CeramicMaterial
type: Class
subclass of: MaterialByType
alternative label: Ceramic
definition: An inorganic non-metallic solid made from elements (metals, non-metals, semi-metals like silicon) combined into compounds (oxides, carbides, nitrides) that are typically hard, strong, brittle, corrosion-resistant, and good insulators.
scope note: Ceramic materials are hardened by intense heat and typically used from pottery and tiles to advanced electronics and aerospace parts.

CompactMaterial
type: Class
subclass of: MaterialByCompactness
subclass of: Solid
definition: A solid material whose particles are closely and firmly packed together, resulting in a high density, solid structure without significant internal voids or cavities.

ContinuumModel
type: Class
subclass of: MaterialsModel
example: A physics-based model based on a physics equation describing the behaviour of continuum volume.

CrystallineMaterial
type: Class
subclass of: MaterialByStructure
subclass of: Solid
definition: A solid where atoms, ions, or molecules are arranged in a highly ordered, repeating, three-dimensional pattern, forming a crystal lattice that extends throughout the substance, giving it characteristic geometric shapes and distinct physical properties like sharp melting points, unlike amorphous solids with random structures.

CumulativeHypergeometricTest
type: Class
subclass of: StatisticalTest
definition: A statistical test that determines the statistical significance (p-value) of observing `k` or more/fewer successes in a sample drawn without replacement from a finite population. It tests if a subpopulation is over- or under-represented, often calculating `P(X>=k)` or `P(X<=k)`. It is essential for small populations where sampling changes probabilities.

DataProcessing
type: Class
subclass of: Restriction
  on property: hasParticipant
  some values from: DataProcessingSoftware
subclass of: Computation
definition: A computation that provides a data output following the elaboration of some input data, using a data processing application.

ElectronicModel
type: Class
subclass of: MaterialsModel
definition: A physics-based model based on a physics equation describing the behaviour of electrons.
example: Density functional theory. Hartree-Fock.

ElementalSubstance
type: Class
subclass of: ChemicalSubstance
alternative label: PureSubstance
definition: A chemical substance composed of atoms with the same number of protons in the atomic nucleus.

Gas
type: Class
subclass of: Fluid
definition: Gas is a compressible fluid, a state of matter that has no fixed shape and no fixed volume.

InorganicCompound
type: Class
subclass of: ChemicalCompound
definition: A chemical compound that is not organic.

IonAtom
type: Class
subclass of: StandaloneAtom
disjoint with: NeutralAtom
definition: A standalone atom with an unbalanced number of electrons with respect to its atomic number.

Liquid
type: Class
subclass of: CondensedMatter
subclass of: Fluid
definition: A liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a (nearly) constant volume independent of pressure.

ManufacturedMaterial
type: Class
subclass of: ArtificialMaterial

MaterialByForceResponse
type: Class
subclass of: Material

MesoscopicModel
type: Class
subclass of: MaterialsModel
example: A physics-based model based on a physics equation describing the behaviour of mesoscopic entities, i.e. a set of bounded atoms like a molecule, bead or nanoparticle.

MetallicMaterial
type: Class
subclass of: MaterialByType
definition: Inorganic substance, consisting of one or more metallic elements.
scope note: Metallic materials are known for their shiny luster, excellent electrical/thermal conductivity, malleability (shapable by hammering), and ductility (can be drawn into wires), due to metallic bonding (shared electrons); they often form alloys (like steel from iron/carbon) to enhance these properties for diverse applications.

Mixture
type: Class
subclass of: ContinuumSubstance
definition: A continuum substance made up of two or more different substances which are physically (not chemically) combined.

NaturalMaterial
type: Class
subclass of: MaterialByOrigin
definition: A Material occurring in nature, without the need of human intervention.

OrganicCompound
type: Class
subclass of: ChemicalCompound
definition: A chemical compound containing carbon atoms.
scope note: The definition of organic compound is based on the IUPAC Gold Book. However, sometimes an organic compound is defined as a chemical compound that contains a carbon-hydrogen or carbon-carbon bond. Also, some carbon-containing compounds are typically not classified as organic, like carbides, carbonates, and cyanides.

PhysicsEquation
type: Class
subclass of: PhysicsBasedModel
definition: An 'equation' that stands for a 'physical_law' by mathematically defining the relations between physics_quantities.
example: The Newton's equation of motion. The Schrödinger equation. The Navier-Stokes equation.

Plasma
type: Class
subclass of: Fluid
definition: A fluid in which a gas is ionized to a level where its electrical conductivity allows long-range electric and magnetic fields to dominate its behaviour.

PolymericMaterial
type: Class
subclass of: MaterialByType
definition: A substance made of macromolecules formed by linking many smaller, repeating chemical units called monomers into long chains or networks, resulting in unique properties like toughness, elasticity, or flexibility, found in both natural forms (like DNA, protein) and synthetic plastics, rubbers, and fibers.

Powder
type: Class
is defined by: Duran, J., Reisinger A., Sands, Powders, and Grains: An Introduction to the Physics of Granular Materials. November 1999, Springer-Verlag New York, Inc., New York, ISBN 0-387-98656-1.
subclass of: GranularMaterial
definition: A powder is a granular material composed of many very fine dry solid particles that may flow freely when shaken or tilted.

Replica
type: Class
subclass of: FunctionalModel
subclass of: ResemblanceModel
definition: A model that not only resembles the object, but also can express some of the object's functions.
example: A small scale replica of a plane tested in a wind gallery shares the same functionality in terms of aerodynamic behaviour of the bigger one.
example: Pinocchio is a functional model of a boy since it imitates the external behaviour without having the internal biological structure of a human being (it is made of magic wood...).

StructureManipulationModel
type: Class
subclass of: AtomisticModel
definition: A physics based model that manipulates atomic structures.

AbductiveReasoningModel
type: Class
subclass of: CognitionAndLearningModel
definition: Identifies the most plausible explanation for incomplete observations. Analogical Reasoning

AcidificationImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Acidification Impact Category
definition: The acidification impact category in a Life Cycle Assessment (LCA) provides assessment of the environmental damage caused by acidifying emissions, such as sulphur and nitrogen compounds released into the air.
scope note: This is a LCA impact category.

AcuteToxicityAssessment
type: Class
source: https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/altern…
subclass of: HazardIdentificationHumanHealth
alternative label: Acute Toxicity Assessment
definition: Assessment of the general toxic effects of a single dose or multiple doses of a chemical or product, within 24 hours by a particular route (oral, dermal, inhalation), and that occur during a subsequent 21-day observation period (to permit appearance of toxicity in susceptible organ system).

Adaboost
type: Class
subclass of: Classification
definition: A supervised ensemble learning algorithm primarily used for classification and, less commonly, regression tasks.

AdvancedMaterial
type: Class
subclass of: ArtificialMaterial
subclass of: MaterialByFunction
definition: A designed material tailored to simultaneously meet two or more pre-defined criteria.

AmbientAirQualityAssessment
type: Class
subclass of: ExposureAssessmentEnvironment
alternative label: Ambient Air Quality Assessment
definition: Assessing the concentration of air pollutants in ambient air.

AnalogicalReasoningModel
type: Class
subclass of: CognitionAndLearningModel
definition: Solves new problems by drawing parallels to known scenarios.

AquaticToxicityFreshwater
type: Class
source: https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/altern…
subclass of: EnvironmentalRiskAssessment
alternative label: Aquatic Toxicity Freshwater
definition: Assessment of effects of a chemical on organisms living in freshwater; generally determined with organisms representing the three trophic levels: 1) Algae or plants, representing "primary producers"; 2) Invertebrates (e.g. crustaceans such as Daphnia spp.), representing "primary consumers/secondary producers"; 3) Vertebrates (usually fish), representing "secondary consumers".

AquaticToxicityMarine
type: Class
subclass of: EnvironmentalRiskAssessment
alternative label: Aquatic Toxicity Marine
definition: Assessment of effects of a chemical on organisms living in the marine environment.

Autoencoder
type: Class
subclass of: ArtificialNeuralNetwork
subclass of: DimensionalityReduction
definition: Neural networks designed to compress input data into a lower-dimensional bottleneck layer and then reconstruct it, effectively learning efficient, non-linear representations.

BehaviorModel
type: Class
subclass of: ArtificialIntelligenceModel
definition: AI systems trained on vast, multimodal datasets—including video, sensor data, and action logs—to understand, predict, and simulate human-like actions and complex decision-making processes.
scope note: Unlike LLMs that process text, LBMs focus on "what people do," utilizing reinforcement learning to adapt to dynamic environments.

BioaccumulationAssessment
type: Class
subclass of: ExposureAssessmentEnvironment
alternative label: Bioaccumulation Assessment
definition: Assessing the bioaccumulation potential of a chemical.
scope note: Bioaccumulation refers to the accumulation of persistent hydrophobic chemicals in aquatic organisms through mechanisms such as direct uptake from water via gills or skin (bioconcentration), ingestion of suspended particles, or consumption of contaminated food (biomagnification). Bioaccumulation the progressive increase in the amount of a substance in an organism or part of an organism that occurs because the rate of intake from all contributing sources and by all possible routes exceeds the organism'ss ability to eliminate the substance from its body. https://doi.org/10.1351/PAC-REC-08-07-09

BiocompatibleMaterial
type: Class
subclass of: MaterialByFunction
definition: Material designed to be biocompatible for implantation in the body, such as artificial joints or tissue scaffolds.

BiodegradabilityAssessment
type: Class
subclass of: ExposureAssessmentEnvironment
alternative label: Biodegradability Assessment
definition: Assessing the biodegradability of a chemical or material.

BiodiversityAssessment
type: Class
source: https://doi.org/10.3732/ajb.1000296
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Biodiversity Assessment
definition: Biodiversity assessments typically consist of identifying species and evaluating one or more metrics: (1) species richness (number of species), (2) evenness (ratio of various species), and/or (3) character diversity (phenotypic difference).

BooleanData
type: Class
subclass of: SymbolicData
definition: A symbolic data representing a boolean number.

BulkModulusAssessment
type: Class
subclass of: MechanicalPropertiesAssessment
alternative label: Bulk Modulus Assessment
definition: Assessment of bulk modulus of materials.

ByteData
type: Class
subclass of: ShortData
definition: A data representing a 8-bit integer number.

CarcinogenicityAssessment
type: Class
source: https://doi.org/10.1039/9781782623724
subclass of: HazardIdentificationHumanHealth
alternative label: Carcinogenicity Assessment
definition: Test(s) carried out over a sufficient time to detect any possible carcinogenic effect of a test substance.
scope note: Carcinogenicity is the ability of chemical, physical, or biological agents, to induce or promote malignant neoplasms, and thus cancer.

Clustering
type: Class
subclass of: UnsupervicedLearningModel
definition: An unsupervised learning model that automatically groups unlabeled data into clusters based on similarities in their features.

CollaborativeFiltering
type: Class
subclass of: RemommenderSystem
definition: A widely used recommender system model that primarily operates by leveraging similarities between users and items based on past interactions (like ratings or purchases).

ComputationalTool
type: Class
subclass of: Software
definition: A software that performs a computation.
example: Gromacs is a computational tool that solves Newton's equations of motion.

ContentExtraction
type: Class
subclass of: NaturalLanguageUnderstanding
definition: A natural language model tha tinvolves analyzing text to move beyond keyword matching, identifying the "who, what, and why" behind user input by extracting entities, themes, and semantic relationships.

ConvolutionNeuralNetwork
type: Class
subclass of: DeepLearningModel
definition: A type of deep learning based on feedforward neural network that learns features via filter (or kernel) optimization.

DateData
type: Class
subclass of: SymbolicData
definition: A symbolic data representing date. Format: YYYY-MM-DD (followed by an optional time zone offset, e.g. +01:00 for Central Europe).

DateTimeData
type: Class
subclass of: SymbolicData
definition: A symbolic data representing datetime. Format: YYYY-MM-DDThh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe).

DecisionTree
type: Class
subclass of: Classification
definition: A non-parametric, supervised learning algorithm used for both classification and regression tasks.

DeepFeedForwardNetwork
type: Class
subclass of: DeepLearningModel
definition: Foundational deep learning model that approximate complex functions by mapping inputs to outputs through multiple, unidirectional hidden layers.

DensityAssessment
type: Class
subclass of: PhysicalPropertiesAssessment
alternative label: Density Assessment
definition: Assessment of density of chemicals and materials.

DevelopmentalNeurotoxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Developmental Neurotoxicity Assessment
definition: Assessments that allows detection of substance-induced changes in the structural or functional integrity of the nervous system of a developing organism.

DoubleData
type: Class
subclass of: NumericalData
definition: A symbolic data representing a 64-bit floating point numbers incl. ±Inf, ±0, NaN.

DynamicProgramming
type: Class
subclass of: ReinforcedLearningModel
definition: A reinforced learning model for solving complex problems by breaking them down into smaller, simpler subproblems and storing the results to avoid redundant calculations.

EconomicDimension
type: Class
subclass of: SSbDDimension
alternative label: Economic Dimension
definition: The dimension of economic impact in the context of SSbD assessments.

ElectronicMaterial
type: Class
subclass of: MaterialByFunction
definition: A material for electronic applications, like silicon used in computer chips, solar cells, and circuits.

EndocrineToxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Endocrine Toxicity Assessment
definition: Assessing effects on chemicals on the hormone systems in humans leading to reproductive, developmental, or metabolic adverse effect.
scope note: Endocrine toxicity results when a chemical interferes with the synthesis, secretion, transport, metabolism, binding action, or elimination of hormones necessary for endocrine functions resulting in loss of normal tissue function, development, growth, or reproduction.

EnergyMaterial
type: Class
subclass of: MaterialByFunction
definition: A material for energy applications, including energy generation, storage, and conversion, such as batteries, supercapacitors, and fuel cells.

EnvironmentalDimension
type: Class
subclass of: SSbDDimension
definition: The dimension of environmental impact in the context of SSbD assessments.

EnvironmentalExternalitiesAssessment
type: Class
subclass of: ExternalitiesAssessment
alternative label: Environmental Externalities Assessment
definition: Assessment of environmental externalities.
scope note: Environmental Externalities Assessment is the formal procedure used to quantify and evaluate the uncompensated costs or benefits that economic activities impose on the environment. These costs are not often reflected in market prices, leading to misallocation of resources and distorted economic incentives. The assessment aims to internalise these overlooked environmental impacts.

ExpertSystem
type: Class
subclass of: KnowledgeRepresentation
definition: AI system that contains manually inputted rules and data to copy human decision-making abilities.

ExposureAssessmentHumanHealth
type: Class
subclass of: SafetyAssessment
alternative label: Exposure Assessment Human Health
definition: Estimates the magnitude, frequency, duration, and route of exposure to the chemical for humans or environment for the relevant exposure pattern (population, route, and duration of exposure) and each relevant health effect (local and systemic effects) under realistic or worst-case scenarios.

ExtraTreesClassifier
type: Class
subclass of: Classification
subclass of: EnsembleLearningModel
definition: An ensemble learning model that builds multiple decision trees by choosing random splits for each node, rather than searching for the most discriminative threshold like Random Forest.

FairRenumerationAssessment
type: Class
subclass of: SocialSustainabilityAssessment
alternative label: Fair Renumeration
definition: Assessing whether employees are paid as per their skills, experience, responsibilities, and performance. Fair pay ensures a decent lifestyle, to the extent that it covers the material, cultural and social needs generally perceived by people.

FlammabilityAssessment
type: Class
subclass of: IntrinsicChemicalHazardAssessment
alternative label: Flammability Assessment
definition: Assessment of flammability of chemicals and materials.

FloatData
type: Class
subclass of: NumericalData
definition: A symbolic data representing a 32-bit floating point numbers incl. ±Inf, ±0, NaN.

FossilFuelEnergyConsumptionAssessment
type: Class
subclass of: EnergyConsumptionAssessment
alternative label: Fossil Fuel Energy Consumption Assessment
definition: Assessing the non-renewable energy consumption during the life cycle of chemicals and materials.

FreshwaterAquaticEcotoxicityImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Freshwater Aquatic Ecotoxicity Impact Category
definition: Freshwater aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on freshwater ecosystems.
scope note: This is a LCA impact category.

FreshwaterEutrophicationImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Freshwater Eutrophication Impact Category
definition: Freshwater Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment which causes detrimental overgrowth of biomass in freshwater ecosystems, leading to oxygen depletion and loss of species.
scope note: This is a LCA impact category.

GenerativeAdversarialNetwork
type: Class
subclass of: DeepLearningModel
definition: A deep learning framework where two neural networks, the generator and discriminator, compete against each other to create new, synthetic instances of data (images, music, text) that resemble training data.

GenotoxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Genotoxicity Assessment
definition: Tests which assesses whether a chemical or substance is genotoxic.
scope note: Genotoxic substances alter the structure, information content, or segregation of DNA, including those which cause DNA damage by interfering with normal replication processes, or which in a non-physiological manner (temporarily) alter its replication. https://doi.org/10.1039/9781782623724

GlassTransitionTemperatureAssessment
type: Class
subclass of: ThermalPropertiesAssessment
alternative label: Glass Transition Temperature Assessment
definition: Assessment of glass transition temperature of materials.

GlobalWarmingPotenial100
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Global Warming Potential (GWP 100) Impact Category
definition: Global Warming Potential (GWP) impact category measures the potential increase in global temperature caused by greenhouse gas (GHG) emissions (e.g., methane) over the time frame of 100 years.
scope note: This is a LCA impact category.

GraphBasedLearningModel
type: Class
subclass of: SemiSupervicedLearningModel
alternative label: GraphBasedAlgorithm
definition: A semi-superviced machine learning paradigm that analyzes data structured as nodes and edges, exploiting topological relationships rather than treating data points as independent.

GraphNeuralNetwork
type: Class
subclass of: DeepLearningModel
definition: Deep learning model designed to analyze data represented as graphs with nodes (entities) and edges (relationships).

HHRAAirPollution
type: Class
subclass of: HumanHealthRiskAssessment
alternative label: HHRA Air Pollution
definition: Assessment of human health risks from air pollutants.

HHRAChemicalSubstances
type: Class
subclass of: HumanHealthRiskAssessment
alternative label: HHRA Chemical Substances
definition: Assessment of human health risks from pesticides, cosmetics, chemicals in flame retardants, etc. This can include dermal exposures, in addition to inhalation and ingestion exposure routes.

HHRAIndoorAirPollution
type: Class
subclass of: HumanHealthRiskAssessment
alternative label: HHRA Indoor Air Pollution
definition: Assessment of human health risks from indoor air pollutants.

HHRASoilPollution
type: Class
subclass of: HumanHealthRiskAssessment
alternative label: HHRA Soil Pollution
definition: Assessment of human health risks from pollutants in soil.

HHRAWaterPollution
type: Class
subclass of: HumanHealthRiskAssessment
alternative label: HHRA Water Pollution
definition: Assessment of human health risks from pollutants in water.

HazardCharacterisationEnvironment
type: Class
subclass of: HazardAssessmentEnvironment
alternative label: Hazard Characterisation Environment
definition: Component of risk assessment concerned with quantifying the manner in which the frequency and intensity of effects increase with increasing exposure of environmental organisms to a contaminant or other source of stress.
scope note: Can also be labelled as dose-response assessment.

HazardCharacterisationHumanHealth
type: Class
source: https://doi.org/10.1039/9781782623724
subclass of: HazardAssessmentHumanHealth
alternative label: Hazard Characterisation Human Health
definition: Hazard characterisation establishes the relationship between the dose or concentration of a chemical and the severity or probability of adverse effects. This includes identifying critical effects and determining reference tolerable exposure limit.
scope note: Qualitative and, wherever possible, quantitative description of the nature of the hazard associated the with the agent of concern.

HazardIdentificationEnvironment
type: Class
subclass of: SafetyAssessment
alternative label: Hazard Identification Environment
definition: Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on organisms in the environment

HepatotoxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Hepatotoxicity Assessment
definition: Tests which assess liver injury caused by chemicals or substances.

HeuristicLearningModel
type: Class
subclass of: ReinforcedLearningModel
alternative label: HeuristicMethod
definition: An experience-based, discovery-oriented reinforced learning model to problem-solving that uses "rules of thumb," intuition, and mental shortcuts to find satisfactory solutions quickly when optimal ones are impractical.

HumanToxicityCancerImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Human Carcinogenic Toxicity Impact Category
definition: Evaluating cancer risks caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil).
scope note: This is a LCA impact category.

HumanToxicityNonCancerImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Human Noncarcinogenic Toxicity Impact Category
definition: Evaluating the adverse health effects on human, excluding cancer, caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil).
scope note: This is a LCA impact category.

ImageClassification
type: Class
subclass of: ComputerVision
definition: A core computer vision task that assigns a predefined label or category to an entire image based on its visual content.

ImageSegmentation
type: Class
subclass of: ComputerVision
definition: Computer vision algorithm for partitioning a digital image into distinct, meaningful regions at the pixel level to identify object boundaries and simplify image analysis.

ImmunotoxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Immunotoxicity Assessment
definition: Assessing the adverse effects of chemicals or substances on the immune system, causing immunosuppression, autoimmunity, hypersensitivity, or immunomodulation.

IrritationAndCorrosion
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Irritation and Corrosion
definition: Assessing irritation and corrosive effects, i.e., surface-destructive effect on contact of chemicals on the skin, in the eyes or in respiratory system.
scope note: Skin corrosion refers to the production of irreversible damage to the skin; namely, visible necrosis through the epidermis and into the dermis occurring after exposure to a substance or mixture. Skin irritation refers to the production of reversible damage to the skin occurring after exposure to a substance or mixture. https://unece.org/transport/dangerous-goods/ghs-rev11-2025

LargeLanguageModel
type: Class
subclass of: ModernGenerativeAIModel
subclass of: TextGeneration
alternative label: LLM
definition: A specialized subset of Generative Artificial Intelligence that is fundamentally defined by its use of transformer architecture (specifically encoders, decoders, or both) to process and generate human-like text by predicting the next token in a sequence.

LinearDiscriminantAnalysis
type: Class
subclass of: DimensionalityReduction
definition: A dimensionality reduction model used in classification tasks to find a feature subspace that maximizes class separability.

Logic
type: Class
subclass of: CognitionAndLearningModel
alternative label: DeductiveReasoning
definition: A AI system based on generic rules of the reasoning behind different cases of problem-solving.
example: If A=B and B=C, then A=C

LogisticRegressionModel
type: Class
subclass of: RegressionModel
definition: A fundamental supervised machine learning algorithm used for classification, predicting the probability of a categorical dependent variable.

LowDensitySeparationModel
type: Class
subclass of: SemiSupervicedLearningModel
definition: A semi-supervised model where the decision boundary between classes is placed in a low-density region of the data distribution.

MachineTranslation
type: Class
subclass of: NaturalLanguageUnderstanding
definition: A natural language understanding model that enables machine translation to move beyond word-for-word substitution by analyzing intent, context, and semantic meaning.

MacroMolecule
type: Class
subclass of: Molecule
definition: A molecule with a specific weight larger than 5000 dalton.

MagneticMaterial
type: Class
subclass of: MaterialByFunction
definition: A material for magnetic applications, like for data storage, motors, and transformers (e.g., iron, ferrite).

MarineAquaticEcotoxicityImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Marine Aquatic Ecotoxicity Impact Category
definition: Marine aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on marine ecosystems.
scope note: This is a LCA impact category.

MarineEutrophicationImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Marine Eutrophication Impact Category
definition: Marine Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in marine ecosystems leading to hypoxic waters causing far-reaching impacts, such as loss of biodiversity, habitat degradation, coral bleaching.
scope note: This is a LCA impact category.

MaterialProcess
type: Class
subclass of: Process
definition: A process that has material as input and output.

Measurement
type: Class
subclass of: Process
definition: An observation that results in a quantitative comparison of a 'property' of an 'object' with a standard reference based on a well defined mesurement procedure.

SmallMolecule
type: Class
subclass of: Molecule
alternative label: MicroMolecule
definition: A molecule with a specific weight smaller than 1000 dalton.

MonteCarloLearningModel
type: Class
subclass of: ReinforcedLearningModel
alternative label: MonteCarloMethod
definition: A model-free reinforcement learning model that estimates value functions by averaging total returns from complete episodes of experience.

MutagenicityAssessment
type: Class
source: https://doi.org/10.1039/9781782623724
subclass of: HazardIdentificationHumanHealth
alternative label: Mutagenicity Assessment
definition: Evaluating chemicals for mutagenic activity, i.e., chemicals which can induce (or generate) heritable changes (mutations) in the genotype in a cell as a consequence of alterations or loss of genes or chromosomes (or parts thereof).

NaiveBayes
type: Class
subclass of: Classification
definition: A family of supervised learning algorithms used for classification problems, such as spam detection and sentiment analysis.

NanoComposite
type: Class
subclass of: CompositeMaterial
subclass of: NanoStructuredMaterial
definition: A composite material with at least one physically or chemically distinct region or collection of regions having at least one dimension in the range of 1-100 nm.

NanoParticle
type: Class
subclass of: NanoObject
definition: A material with all dimensions in the range of 1-100 nm.
scope note: Nanoparticles are often considered to be 0-dimensional nanomaterials.

NanoPlate
type: Class
subclass of: NanoObject
definition: A material with one dimension in the range of 1-100 nm.
scope note: Nanoplates are often considered to be 2-dimensional nanomaterials.

NanoRod
type: Class
subclass of: NanoFiber
definition: A solid nanofiber.

NanoTube
type: Class
subclass of: NanoFiber
definition: A hollow nanofiber.

NaturalLanguageClassification
type: Class
subclass of: NaturalLanguageUnderstanding
definition: A natural language understandig model that automatically assigns predefined categories, tags, or labels to unstructured text.

NeurotoxicityAssessment
type: Class
source: https://www.oecd.org/en/publications/guidance-document-for-neurotoxicity-testing_16d23a96-en.html
subclass of: HazardIdentificationHumanHealth
alternative label: Neurotoxicity Assessment
definition: Assessing the adverse effects of chemicals or substances on the structure and function of the nervous system.
scope note: Neurotoxicity (or a neurotoxic effect) is an adverse change in the structure or function of the nervous system that results from exposure to a chemical.

NonGenotoxicCarcinogenicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Non-genotoxic Carcinogenicity Assessment
definition: Non-genotoxic carcinogenicity (NGTxC) assessment identifies cancer-causing agents that act through non-DNA-damaging mechanisms, such as hormonal effects, chronic inflammation, or epigenetic changes rather than direct mutation.

ObjectDetection
type: Class
subclass of: ComputerVision
definition: A computer vision model that combines image classification and localization to identify, label, and locate multiple objects within images or videos.

OccupationalNonfatalInjuriesRate
type: Class
subclass of: SafeWorkingConditionsAssessment
alternative label: Occupational Non-fatal Injuries Rate

OpticalMaterial
type: Class
subclass of: MaterialByFunction
definition: A material for optical applications. Designed for specific interactions with light, such as fiber optics, lasers, or transparent coatings.

OxidisingPropertiesAssessment
type: Class
subclass of: IntrinsicChemicalHazardAssessment
alternative label: Oxidising Properties Assessment
definition: Assessment of oxidising properties of chemicals.

Participant
type: Class
subclass of: Agent
subclass of: Object
definition: An object that participates to a process.
example: A student during an examination. The student exists both before and after the examination.
scope note: Mereologically participation means that the object is a spatial part of the process.

PhotochemicalOzoneFormationImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Photochemical ozone formation Impact Category
definition: This measures the potential of emissions like volatile organic compounds (VOCs) to form ground-level ozone, impacting human health and vegetation.

PlanningModel
type: Class
subclass of: CognitionAndLearningModel
alternative label: Planning
definition: System for intelligent planning and scheduling of tasks.

PoissonsRatioAssessment
type: Class
subclass of: MechanicalPropertiesAssessment
alternative label: Poisson's Ratio Assessment
definition: Assessment of Poisson's ratio of materials.
scope note: Poisson's ratio offers the fundamental metric by which to compare the performance of any material's resistance to distort under mechanical load rather than to alter in volume.

PrenatalDevelopmentalToxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Prenatal Developmental Toxicity Assessment
definition: Evaluation of potential adverse effects of prenatal exposure to substances on both the pregnant female and the developing organism.

PrincipalComponentAnalysis
type: Class
subclass of: DimensionalityReduction
definition: linear feature extraction model that transforms data into a new set of variables (principal components) that maximize variance.

ProbabilityModel
type: Class
seeAlso: Anastasopoulos A, Chiang D, Duong L (2016) An unsupervised probability model for speech-to-translation alignment of low-resource languages. arXiv preprint arXiv:1609.08139.
subclass of: CognitionAndLearningModel
alternative label: InductiveReasoning
definition: AI system based on the probabilistic relationships between variables based on mathematical models.
scope note: Generalizes from specific observations, identifying patterns to predict outcomes (probabilistic).

Profiler
type: Class
subclass of: Software
definition: A software that identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts).
scope note: The outcome of the profiling determines the most appropriate way to search for analogues, but they are also useful for preliminary screening or prioritization of substances.

Protein
type: Class
subclass of: Molecule
definition: A large molecule made of long chains of amino acids.

QSARSoftware
type: Class
subclass of: Restriction
  on property: implementsModel
  some values from: QSARModel
subclass of: Sign
subclass of: Software
definition: A software implementing a QSAR model.

QuestionAnswering
type: Class
subclass of: NaturalLanguageUnderstanding
definition: A subfield of natural language processing and information retrieval that focuses on building systems capable of automatically answering questions posed by humans in natural language.

RecurrentNeuralNetwork
type: Class
subclass of: DeepLearningModel
definition: Neural network designed for sequential or time-series data, featuring feedback connections that allow information to persist.

ReliabilityDocument
type: Class
usage note: xxx
subclass of: Document
definition: xxx

RenalToxicityAssessment
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Renal Toxicity Assessment
definition: Assessing adverse effects on kidney from exposure to chemicals or substances.

RenewableEnergyConsumptionAssessment
type: Class
subclass of: EnergyConsumptionAssessment
alternative label: Renewable Energy Consumption Assessment
definition: Assessing the renewable energy consumption during the life cycle of chemicals and materials.

ReproductiveToxicityAssessment
type: Class
source: guidance-document-on-mammalian-reproductive-toxicity-testing-and-assessment d2631d22-en.html
subclass of: HazardIdentificationHumanHealth
alternative label: Reproductive Toxicity Assessment
definition: Assessing if a chemical or substance interferes with reproductive function, including fertility, and development of the foetus and embryo.
scope note: Reproductive toxicity includes adverse effects on sexual function and fertility in adult males and females as well as developmental toxicity in the offspring.

ResourceAssessmentFossilFuel
type: Class
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Fossil Fuel Resource Scarcity
definition: Measuring the depletion of finite, non-renewable hydrocarbon resources (coal, oil, natural gas).
scope note: This is a LCA impact category.

ResourceAssessmentLand
type: Class
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Land Use
definition: Assessing the changes in soil quality due to change in land use.
scope note: This is a LCA impact category.

ResourceAssessmentMinerals
type: Class
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Minerals Resource Assessment
definition: Assessing surplus ore potential.
scope note: This is a LCA impact category.

ResourceAssessmentWater
type: Class
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Water Resource Assessment
definition: Quantification of the reduction in freshwater availability and assessing impact of water stress on human health.
scope note: This is a LCA impact category.

SSbDAssessment
type: Class
alt label: SSbD Assessment
subclass of: Restriction
  on property: assesses
  some values from: SSbDDimension
subclass of: Restriction
  on property: hasPart
  some values from: SpecifiedAssessment
subclass of: Assessment
definition: An assessment of the safety and sustainability of chemicals and materials across their life cycle. Assesses one or more ssbd dimension, through one ore more SSbDSpecifiedAssessments

SedimentToxicity
type: Class
source: https://www.sciencedirect.com/topics/earth-and-planetary-sciences/sediment-toxicity
subclass of: EnvironmentalRiskAssessment
alternative label: Sediment Toxicity
definition: Assessment of effects of pollutants present in sediments on benthic aquatic organisms.

SelfTrainingModel
type: Class
subclass of: SemiSupervicedLearningModel
definition: A semi-supervised machine learning model that improves model performance by iteratively labeling unlabeled data.

SiameseNeuralNetwork
type: Class
subclass of: DeepLearningModel
definition: Class of neural network architectures containing two or more identical subnetworks with shared weights.

SkinAndRespiratorySensitisation
type: Class
subclass of: HazardIdentificationHumanHealth
alternative label: Skin and Respiratory Sensitisation
definition: Assessing skin and respiratory sensitisation
scope note: Respiratory sensitisation refers to hypersensitivity of the airways occurring after inhalation of a substance or a mixture. Skin sensitisation refers to an allergic response occurring after skin contact with a substance or a mixture.https://unece.org/transport/dangerous-goods/ghs-rev11-2025

SocialDimension
type: Class
subclass of: SSbDDimension
definition: The dimension of social impact in the context of SSbD assessments.

SocialExternalitiesAssessment
type: Class
subclass of: ExternalitiesAssessment
alternative label: Social Externalities Assessment
definition: Assessment of social externalities.
scope note: Social externalities are the unintended social consequences of economic activities, the hidden costs and benefits that are not reflected in market prices.

SoilQualityAssessment
type: Class
subclass of: ExposureAssessmentEnvironment
alternative label: Soil Quality Assessment
definition: Assessing the concentration of pollutants in soil.

StepwiseRegressionModel
type: Class
subclass of: RegressionModel
definition: A regression model of fitting regression models in which the choice of predictive variables is carried out by an automatic procedure.

StratosphericOzoneLayerDepletionImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Stratospheric Ozone Layer Depletion Impact Category
definition: Ozone layer depletion impact category consists of quantitative assessment of potential destruction of the stratospheric ozone layer primarily caused by ozone-depleting substances (ODSs) such as CFCs and HCFCs, which release chlorine or bromine atoms that accelerate the breakdown of ozone molecules.
scope note: This is a LCA impact category.

StructuralMaterial
type: Class
subclass of: MaterialByFunction
definition: A material Designed to bear loads and provide mechanical strength, stiffness, and durability (e.g., steel for bridges, concrete for buildings, aerospace alloys).

SupportVectorMachine
type: Class
subclass of: Classification
alternative label: SVM
definition: Supervised machine learning algorithms used for classification, regression, and outlier detection.

TDistributedStochasticNeighborEmbedding
type: Class
subclass of: DimensionalityReduction
alternative label: t-SNE
definition: A non-linear dimensionality reduction model excellent for visualizing high-dimensional data in 2D or 3D.

TargetTracking
type: Class
subclass of: ComputerVision
definition: A computer vision model for automatically identifying objects in a video and interpreting them as a set of trajectories with high accuracy.

TerrestrialEutrophicationImpactCategory
type: Class
subclass of: LifeCycleAssessmentImpactCategory
alternative label: Terrestrial Eutrophication Impact Category
definition: Terrestrial Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in soils.
scope note: This is a LCA impact category.

TerrestrialToxicity
type: Class
source: https://www.sciencedirect.com/science/chapter/edited-volume/pii/B9780128137246000293
subclass of: EnvironmentalRiskAssessment
alternative label: Terrestrial Toxicity
definition: Assessment of effects of a chemical on ecological compartments (soil, sediment) and biological receptors that spend a significant amount of time in a terrestrial environment (invertebrates, reptiles, mammals, birds, plants).

TimeData
type: Class
subclass of: SymbolicData
definition: A symbolic data representing time. Format: hh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe).

Toxicity
type: Class
subclass of: Indicator
definition: A descriptor for a substance to cause harmful health effects.
scope note: The helth effects can strike a single cell, a group of cells, an organ system, or the entire body. A toxic effect may be visible damage, or a decrease in performance or function measurable only by a test.
scope note: Toxicity is always related to a given measurement procedure. Hence, the user is expected to define spesific subclasses defining the measurement procedure that the toxicity is measured according to.

WaterQualityAssessment
type: Class
subclass of: ExposureAssessmentEnvironment
alternative label: Water Quality Assessment
definition: Assessing the concentration of water pollutants in water.

WorkingHoursAssessment
type: Class
subclass of: SocialSustainabilityAssessment
alternative label: Working Hours
definition: Assessing whether employees and workers are working as per the laws.

XGBoostRegressor
type: Class
subclass of: PredictionLearningModel
definition: An optimized machine learning algorithm that uses an ensemble of decision trees within a gradient boosting framework to predict continuous numerical values.
scope note: XGBoost Regressor is widely used in data science competitions and real-world applications due to its speed, performance, and features like built-in regularization and automatic handling of missing values.

YoungsModulusAssessment
type: Class
subclass of: MechanicalPropertiesAssessment
alternative label: Young's Modulus Assessment
definition: Assessment of Young's modulus of materials.

chemicalClass
type: ObjectProperty
usage note: Choose one of subclasses of ssbd:Matter.
domain: Entity
range: Matter
sub property of: standsFor
definition: Relates an entity to a chemical class that the entity is relevant for.

documentation
type: ObjectProperty
domain: Resource
range: Document
sub property of: page
sub property of: isRepresentedBy
definition: Relates a resource to a page or document documenting this resource.

equalsTo
type: ObjectProperty
type: SymmetricProperty
sub property of:
  inverse of: hasPart
sub property of: hasPart
property disjoint with: hasProperPart
definition: The relation between two indeviduals representing the same entity.
editorial note: The main purpose of this relation is to locically define hasProperPart.

hasAPI
type: DatatypeProperty
domain: Software
range: boolean
definition: Whether the software has an API.

hasDatum
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Dataset
range: Datum
sub property of: hasProperPart
definition: Relates a dataset to its datum.

hasGUI
type: DatatypeProperty
domain: Software
range: boolean
definition: Whether the software has a GUI.

hasJunctionPart
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: hasProperPart
alternative label: hasSpatioTemporalPart
definition: The part is connected with the rest item or members with both hasNext (or its inverse) and hasContact relations.

hasUnit
type: ObjectProperty
domain: Property
sub property of: hasDescription
definition: Connects a property to its unit.
scope note: `ssbd:hasMeasurementUnit` is intended to refer to a unit in an existing unit ontology, like QUDT or EMMO.

hasSoftware
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Computation
range: Software
sub property of: performedBy
alternative label: hasSoftwareAgent
definition: Relates a computation to the software used to perform the computation.

hasSpatialPart
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: hasProperPart
definition: A proper part of a whole, whose parts always cover the full temporal extension of the whole within a spatial interval.
scope note: The part is connected with the rest item or members with hasContact relations only (no hasNext).

hasSubProcess
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Process
range: Process
sub property of: hasProperPart
definition: The relation between a process and one of its process parts.

hasTemporalPart
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: hasProperPart
definition: A relation that identify a proper item part of the whole, whose parts always cover the full spatial extension of the whole within a time interval.
scope note: A temporal part of an item cannot both cause and be caused by any other proper part of the item.

inDomain
type: NamedIndividual
type: DomainOfApplicabilityStatus
definition: The input is within the valid domain.

SSbD Core Ontology
type: NamedIndividual
type: Ontology
status: Under Development
abstract: The SSbD Core Ontology provides the semantic basis for safe and sustainability by design. The SSbD Core Ontology expands on the annotation schema provided by tripper, which again expands on the DCAT-AP.
bibliographic citation: xxx
contributor: IseultLynch
created: 2025-09-08
creator: FrancescaBleken
creator: AlexeHaywood
creator: JesperFriis
creator: ThomasExner
creator: DominicRuss
creator: HuiYang
creator: IndraniMahapatra
creator: JohDokler
has format: turtle
publisher: pink-project.eu
doi: tbd
status: forthcoming
preferred namespace prefix: ssbd
preferred namespace uri: https://w3id.org/ssbd
prior version: 0.0.0
version IRI: core
version info: 0.0.1
introduction: The SSbD Core Ontology has a modular structure and aims to cover the following features: * Allow to categorise resources (datasets, models, software, etc) according to their SSbD dimensions and categories/sub-categories. * Provenance, based on the [PROV-O](https://www.w3.org/TR/prov-o/) ontology. PROV-O is fully adapted by the SSbD Core Ontology, having the three top-level PROV-O classes, *Activity*, *Entity* and *Agent* in root. * Extension of the basic PROV-O provenance to complex scientific workflows with spatial and temporal parts. * Allow documentation of workflows that have not (yet) been executed. Such documentation is done at class-level. When executed individuals should be created for the evaluated activities and their input and output providing a full PROV-O provenance graph. * Top-level taxonomy for (advanced) materials and chemicals based on [EMMO](https://emmc.eu/emmo/) with mappings to [ChEBI](https://www.ebi.ac.uk/chebi/) for chemicals. * Categorisation models. * Strong taxonomy for relations, which are grouped into: - [parthood relations](https://ssbd-ontology.github.io/core/docs/background.html#parthood-relations), based on mereology - [causal relations](https://ssbd-ontology.github.io/core/docs/background.html#causal-relations), based on causality - [semiotic relations](https://ssbd-ontology.github.io/core/docs/background.html#semiotic-relations), based on [Pierse semiotics](https://plato.stanford.edu/entries/peirce-semiotics/) Separate reference documentations exists for the following sub-modules: * [ddoc](https://ssbd-ontology.github.io/core/widoco-ddoc/index-en.html): The Tripper data documentation vocabulary, with terms reused from other ontologies and vocabularies. Mainly [Dublin Core](https://www.dublincore.org/specifications/dublin-core/dcmi-terms/), [FOAF](http://xmlns.com/foaf/spec/) and similar basic vocabularies. * [reused-terms](https://ssbd-ontology.github.io/core/widoco-reused-terms/index-en.html): Additional reused terms by the SSbD …

isInterpretedBy
type: ObjectProperty
domain: Sign
range: Interpreter
sub property of: semiotical
definition: Connects a sign (e.g. a property) to an interpreter.

isSubmoduleOf
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Software
range: Software
sub property of:
  inverse of: hasProperPart
sub property of: parthood
alternative label: isSoftwareSubmoduleOf
definition: A parthood relation that relates a submodule of a software to the software.

nonOverlaps
type: IrreflexiveProperty
type: ObjectProperty
type: SymmetricProperty
sub property of: parthood
property disjoint with: overlaps
definition: The relation between two individuals that does not share any parts.

outOfDomain
type: NamedIndividual
type: DomainOfApplicabilityStatus
definition: The input is outside the valid doamin.

performedWith
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
range: UnintentionalAgent
sub property of:
  inverse of: participatesTo
sub property of: wasAssociatedWith
alternative label: hasUnintentionalAgent
definition: Relates an activity to an unintentional agent that drives the process.

priorRelease
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Software
range: Software
sub property of: causedBy
definition: Direct relation that relates a software to the most resent earlier release of the software.
scope note: Useful for tracking the provenance of software releases.

tierLevel
type: ObjectProperty
usage note: Should be one of: ssbd:tierlevel1 (ideation/design), ssbd:tierlevel2 (lab phase/development), ssbd:tierlevel3 (up-scaling/production)
domain: Entity
range: TierLevel
sub property of: hasProperty
definition: Relate an entity to an SSbD tier level.

ideation/design
type: NamedIndividual
type: TierLevel

lab phase/development
type: NamedIndividual
type: TierLevel

up-scaling/production
type: NamedIndividual
type: TierLevel

undefined
type: NamedIndividual
type: DomainOfApplicabilityStatus
definition: The applicability of the given input is undefined.

wasDerivedBy
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Entity
range: Entity
sub property of: wasDerivedBy
sub property of: processedFrom
definition: Indirect relation that relates the output entity of an activity to its input entity.

License Document
type: Class
type: NamedIndividual
issued: 2008-01-14T00:00:00
comment: A legal document giving official permission to do something with a resource.
subclass of: Rights Statement

molar refractivity
type: Class
subclass of: ChargeDelocalizationDescriptor
definition: Molar refractviity is a measure of the total polarizability of a mole of a substance and is dependent on the temperature, the index of refraction, and the pressure.
preferred label: MolarRefractivity

canonical SMILES descriptor
type: Class
subclass of: SMILES descriptor
definition: A canonical SMILES descriptor is a SMILES descriptor that is produced using a canonicalization algorithm which results in one special generic SMILES among all valid possibilities.
preferred label: CanonicalSMILESDescriptor

SStereochemicalDescriptor
type: Class
subclass of: RSStereochemicalDescriptor
definition: S stereochemical descriptor

positional descriptor
type: Class
subclass of: chemical descriptor
definition: A positional descriptor is a chemical descriptor which describes some aspect of the position, or location of a chemical entity, or of the relative parts of a chemical entity with respct to one another.
preferred label: PositionalDescriptor

MinusStereochemicalDescriptor
type: Class
subclass of: PlusMinusStereochemicalDescriptor
definition: - stereochemical descriptor

LStereochemicalDescriptor
type: Class
subclass of: DLStereochemicalDescriptor
definition: L stereochemical descriptor

aromaticity descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: ElectronicDescriptor
definition: An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity.
preferred label: AromaticityDescriptor

file
type: Class
type: NamedIndividual
label: melt mass flow rate
creator: http://orcid.org/0000-0003-3465-8786
date: 2017-02-09T14:29:12+00:00
subclass of: physical descriptor
preferred label: File
preferred label: MeltMassFlowRate

InChIKey
type: Class
subclass of: Restriction
  on property: is about
  some values from: PolyatomicEntity
subclass of: identifying descriptor

hybridization descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: ElectronicDescriptor
definition: A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity.
preferred label: HybridizationDescriptor

systematic name
type: Class
subclass of: molecular entity name
definition: A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity.
preferred label: SystematicName

IUPAC name
type: Class
subclass of: systematic name
definition: An IUPAC name is a systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC).
preferred label: IUPACName

PubChemCompoundIdentifier(CID)
type: Class
subclass of: PubChemIdentifier
definition: PubChem compound identifier (CID)

TopologicalSurfaceAreaDescriptor
type: Class
subclass of: surface area descriptor
definition: Topological surface area descriptor

TopologicalPolarSurfaceAreaDescriptor
type: Class
subclass of: TopologicalSurfaceAreaDescriptor
definition: Topological polar surface area descriptor

TPSA
type: Class
subclass of: surface area descriptor
definition: sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2

CollectionOf3DCoordinates
type: Class
subclass of: structural descriptor
definition: Collection of 3D coordinates

XLogP descriptor
type: Class
subclass of: logP descriptor
alternative label: XLogP
definition: A LogP descriptor based on the atom-type method described in Wang, R., Fu, Y., and Lai, L.. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621.
preferred label: XLogPDescriptor

tautomer count
type: Class
subclass of: count descriptor
definition: a count descriptor that denotes the number of tautomers.
preferred label: TautomerCount

DefinedAtomStereocenterCount
type: Class
subclass of: AtomStereocenterCount
definition: Defined atom stereocenter count

UndefinedAtomStereocenterCount
type: Class
subclass of: AtomStereocenterCount
definition: Undefined atom stereocenter count

DefinedBondStereocenterCount
type: Class
subclass of: BondStereocenterCount
definition: Defined bond stereocenter count

UndefinedBondStereocenterCount
type: Class
subclass of: BondStereocenterCount
definition: Undefined bond stereocenter count

exact mass descriptor
type: Class
subclass of: MolecularMassDescriptor
definition: an exact mass descriptor corresponds to the mass of the most intense molecule/ion peak in an MS spec, and when calculated denotes the mass of an ion or a molecule containing most likely isotopic composition for a single random molecule.
preferred label: ExactMassDescriptor

size of largest chain
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: The largest chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest chain in a molecular entity.
preferred label: SizeOfLargestChain

refractive index descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: Chemical substance refractive index descriptor is a unitless descriptor that specifies the ratio of the speed of light in vacuum to that in a given chemical substance. [IUPAC: http://goldbook.iupac.org/R05240.html]
preferred label: RefractiveIndexDescriptor

BoilingPointDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: Boiling point descriptor
definition: The boiling point descriptor indicates the temperature at which a chemical substance undergoes a state transition from liquid to gas, at standard conditions.

total formal charge descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: charge descriptor
definition: A charge descriptor that gives the total charge for a molecule
preferred label: TotalFormalChargeDescriptor

covalent unit count
type: Class
label: histidine count
subclass of: amino acid count
definition: The number of covalent units (molecule / ion) in a chemical structure
preferred label: CovalentUnitCount
preferred label: HistidineCount

ALogP descriptor
type: Class
subclass of: logP descriptor
alternative label: ALogP
definition: The ALogP descriptor described by Ghose and Crippen in 1986 and 1987.
preferred label: ALogPDescriptor

heavy atom count
type: Class
subclass of: atom count
definition: The number of non-hydrogen atoms
preferred label: HeavyAtomCount

isotope atom count
type: Class
subclass of: atom count
definition: The sum of all atoms enriched with respect to a particular atom isotope
preferred label: IsotopeAtomCount

RuleOfThreePassesDescriptor
type: Class
IAO_0000115: Rule of 3 passes. It is suggested that compounds that pass all these criteria are more likely to be hits in fragment screening. molecular weight <=300, number of hydrogen bond donors <=3, number of hydrogen bond acceptors <=3 AlogP <=3. RTB <=3 PSA<=60
subclass of: physical descriptor
definition: Rule of three passes descriptor

MedchemFriendlyDescriptor
type: Class
IAO_0000115: MedChem Friendly These are functional groups that may not be desirable from a medicinal chemistry perspective. For example reactive groups will be flagged as “N” (not MedChem Friendly). Molecules which do not contain any of these groups will be flagged as “Y” (MedChem Friendly). The groups are defined by the following list of SMARTS: [N+]([O-])=O [C;!R](-[C;!R]=O)=[C;!R] C(-N)=S P O-N=C OS(=O)=O O1-CC-O-C-1 C(-N)=C [C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2] OC1OCC(O)C1 C=N-C(-O) [N;H]-[C;H]-[N;H] [C;!R]=[C;!R]-N-[C;D1&H3,D2&H2,D3&H1,D4] [S;!R]-[C;!R]-[O;!R] [O;D2]-[C;!H0](([F,Br,I,Cl])([F,Br,I,Cl])([!F,!Br,!I,!Cl])) CC([O;!R])([O;!R]) C1-C-O1 C(=O)-S-C(=S) [S;H] SC#N
subclass of: physical descriptor
definition: Medchem friendly descriptor

MolecularSpeciesAtPH7.4Descriptor
type: Class
IAO_0000115: Molecular Species is a description of the predominant form of the molecule at pH7.4.
subclass of: physical descriptor
definition: Molecular species at pH 7.4 descriptor

CycleCount
type: Class
IAO_0000115: A descriptor that specifies the integer count of cycles in a given molecular entity.
subclass of: count descriptor
definition: Cycle count

molar volume descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: physical descriptor
definition: A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure.
preferred label: MolarVolumeDescriptor

density descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor of the density of a given substance at a given temperature and pressure.
preferred label: DensityDescriptor

flash point descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor of the flash point of a substance at a given pressure. The flash point is the minimum temperature at which a mixture of the substance with air can be ignited, within its explosive range.
preferred label: FlashPointDescriptor

enthalpy of vaporization descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: physical descriptor
definition: A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure.
preferred label: EnthalpyOfVaporizationDescriptor

vapour pressure descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: physical descriptor
definition: A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure.
preferred label: VapourPressureDescriptor

surface tension descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: physical descriptor
definition: A descriptor of the disposition of a portion of liquid to resist a force.
preferred label: SurfaceTensionDescriptor

ChemSpiderValidatedSynonym
type: Class
IAO_0000115: A preferred name in ChemSpider by virtue of having been validated by a curator.
IAO_0000117: Person: Colin Batchelor
subclass of: preferred name
definition: ChemSpider validated synonym

absolute configuration stereochemical descriptor
type: Class
type: NamedIndividual
creator: http://orcid.org/0000-0002-4378-6061
date: 2022-07-11T08:01:45+00:00
source: https://doi.org/10.1351/goldbook.A00020
subclass of: stereochemical descriptor
definition: The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S.
preferred label: AbsoluteConfigurationStereochemicalDescriptor

gravitational index
type: Class
doi: http://dx.doi.org/10.1021/jp953224q
short name: gravitationalIndex
subclass of: geometric descriptor
definition: Descriptor characterizing the mass distribution of the molecule.
preferred label: GravitationalIndex

used
type: ObjectProperty
comment: A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven .
domain: Activity
range: Entity
sub property of: wasInfluencedBy
category: starting-point
component: entities-activities
inverse: wasUsedBy

wasAssociatedWith
type: ObjectProperty
comment: An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity.
domain: Activity
range: Agent
sub property of: wasInfluencedBy
category: starting-point
component: agents-responsibility
inverse: wasAssociateFor

wasAttributedTo
type: ObjectProperty
comment: Attribution is the ascribing of an entity to an agent.
domain: Entity
range: Agent
sub property of: wasInfluencedBy
category: starting-point
component: agents-responsibility
definition: Attribution is the ascribing of an entity to an agent.
inverse: contributed

wasInformedBy
type: ObjectProperty
comment: An activity a2 is dependent on or informed by another activity a1, by way of some unspecified entity that is generated by a1 and used by a2.
domain: Activity
range: Activity
sub property of: wasInfluencedBy
category: starting-point
component: entities-activities
inverse: informed

FrancescaBleken
type: NamedIndividual
type: Person
name: Francesca Lønstad Bleken
workplace homepage: https://www.sintef.no/en

AlexeHaywood
type: NamedIndividual
type: Person
name: Alexe Haywood
workplace homepage: https://www.birmingham.ac.uk

JesperFriis
type: NamedIndividual
type: Person
name: Jesper Friis
workplace homepage: https://www.sintef.no/en

ThomasExner
type: NamedIndividual
type: Person
name: Thomas Exner
workplace homepage: https://sevenpastnine.com

DominicRuss
type: NamedIndividual
type: Person
name: Dominic Russ
workplace homepage: https://www.birmingham.ac.uk

HuiYang
type: NamedIndividual
type: Person
name: Hui Yang
workplace homepage: https://www.birmingham.ac.uk

IndraniMahapatra
type: NamedIndividual
type: Person
name: Indrani Mahapatra
workplace homepage: https://www.birmingham.ac.uk

JohDokler
type: NamedIndividual
type: Person
name: Joh Dokler
workplace homepage: https://sevenpastnine.com

IseultLynch
type: NamedIndividual
type: Person
name: Iseult Lynch
workplace homepage: https://www.birmingham.ac.uk

DataModel
type: Class
subclass of: Data
definition: A data model describing the datum/properties of a dataset.

AnalogicalModel
type: Class
subclass of: Model
alternative label: AnalogicalIcon
definition: A model that represents the internal logical structure of the object.
example: A physics equation is replicating the mechanisms internal to the object.
example: Electrical diagram is diagrammatic and resemblance
example: MODA and CHADA are diagrammatic representation of a simulation or a characterisation workflow.
scope note: A model that focus on HOW the object works.
scope note: The subclass of model inspired by Peirceian category (b) the diagram, whose internal relations, mainly dyadic or so taken, represent by analogy (with the same logic) the relations in something (e.g. math formula, geometric flowchart).

CompositeMaterial
type: Class
subclass of: MaterialByType
alternative label: Composite
definition: A material that contains two or more constituent materials.

DataBasedModel
type: Class
subclass of: MathematicalModel
definition: A mathematical model based on observed data, measurements, or experimental results.

DataProcessingSoftware
type: Class
subclass of: Restriction
  on property: implementsModel
  some values from: MathematicalModel
subclass of: Sign
subclass of: Software
alternative label: DataProcessingApplication
definition: A software program aimed for data processing.

FunctionalModel
type: Class
subclass of: Model
alternative label: FunctionalIcon
definition: A model that imitates one representative character of the object. It share external similarities with the object, but not necessarily the same internal logical structure.
example: A data based model is only a functional model, since it provide the same relations between the properties of the object (e.g., it can predict some properties as function of others) but is not considering the internal mechanisms (i.e., it can ignore the physics).
scope note: A model that focusing WHAT the object does.
scope note: This subclass of model inspired by Peirceian category (c) the metaphor, which represents the representative character of a sign by representing a parallelism in something else.

GenerativeAIModel
type: Class
subclass of: DeepLearningModel
alternative label: GenerativeArtificialIntelligenceModel
definition: An AI model that can generate new content, like text, images or code.
example: Chatbots

GranularMaterial
type: Class
subclass of: MaterialByCompactness
definition: A granular material is a conglomeration of discrete solid, macroscopic particles that are large enough to avoid thermal motion fluctuations, and characterized by a loss of energy whenever the particles interact.

IntentionalAgent
type: Class
subclass of: Agent
definition: An agent that is driven by the intention to reach a defined objective in driving a process.
scope note: Intentionality is not limited to human agents, but in general to all agents that have the capacity to decide to act in driving a process according to a motivation
scope note: Intentionality will, as of today, normally apply to humans or decision systems designed by humans aimed for reaching a defined objective.

MaterialBySize
type: Class
subclass of: Material

MesoscopicSubstance
type: Class
subclass of: Substance
definition: A matter that is not a particulate matter and that does not fullfill the criteria of being a continuum substance.
example: nanoparticle, quantum dot, carbon nanotupe
scope note: Mesoscopic substances typically exist on a length scale between atoms and molecules and macroscopic (bulk) substances. They are typically in the range of some nanometers to about a micrometer and often exhibit unique physical properties due to their size and shape.

NeutralAtom
type: Class
subclass of: StandaloneAtom
definition: A standalone atom that has no net charge.

PhaseOfMatter
type: Class
subclass of: ContinuumSubstance
alternative label: Phase
definition: A matter object throughout which all physical properties of a material are essentially uniform.
scope note: In the physical sciences, a phase is a region of space (a thermodynamic system), throughout which all physical properties of a material are essentially uniform. Examples of physical properties include density, index of refraction, magnetization and chemical composition. A simple description is that a phase is a region of material that is chemically uniform, physically distinct, and (often) mechanically separable. In a system consisting of ice and water in a glass jar, the ice cubes are one phase, the water is a second phase, and the humid air is a third phase over the ice and water. The glass of the jar is another separate phase. The term phase is sometimes used as a synonym for state of matter, but there can be several immiscible phases of the same state of matter. Also, the term phase is sometimes used to refer to a set of equilibrium states demarcated in terms of state variables such as pressure and temperature by a phase boundary on a phase diagram. Because phase boundaries relate to changes in the organization of matter, such as a change from liquid to solid or a more subtle change from one crystal structure to another, this latter usage is similar to the use of "phase" as a synonym for state of matter. However, the state of matter and phase diagram usages are not commensurate with the formal definition given above and the intended meaning must be determined in part from the context in which the term is used.

PolyAtomicEntity
type: Class
subclass of: MolecularEntity
definition: An entity made of two or more bonded atoms.

ResemblanceModel
type: Class
subclass of: Model
alternative label: ResemblanceIcon
definition: A model that mimics the spatial or temporal shape of the object.
example: A geographical map that imitates the shape of the landscape and its properties at a specific historical time.
scope note: A model that focus on WHERE/WHEN the object is, in the sense of spatial or temporal shape.
scope note: The subclass of model inspired by Peirceian category a) the image, which depends on a simple quality (e.g. picture).

StatisticalModel
type: Class
subclass of: MathematicalModel
definition: A mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population).

StatisticalTest
type: Class
subclass of: StatisticalModel
definition: A statistical model for analyzing data to determine if research results are significant and to decide whether to reject the null hypothesis, assessing if findings occurred by chance.

UnintentionalAgent
type: Class
subclass of: Agent
definition: An agent that is driven by the law of physics rather than the intention to reach a defined objective.
example: A catalyst.

Bagging
type: Class
subclass of: PredictionLearningModel
definition: A prediction learning meta-algorithm designed to improve the stability and accuracy of predictive models, specifically by reducing variance and helping to avoid overfitting.

Boosting
type: Class
subclass of: PredictionLearningModel
definition: A prediction learning ensemble model designed to improve the predictive performance of models by converting multiple "weak learners" (models with low predictive power, often simple decision trees) into a single "strong learner".

Dataset
type: Class
usage note: A collection of (more than one) datum, published or curated by a single agent, and available for access or download in one or more representations.
subclass of: Restriction
  on property: hasPart
  some values from: Datum
subclass of: Data
definition: Encoded data made of more than one datum.

EconomicSustainabilityAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: EconomicSustainabilityDimension
subclass of: SustainabilityAssessment
alternative label: Economic Sustainability Assessment
definition: Assessment of economic sustainability aspects of chemicals and materials during production, transport, use, and disposal.
scope note: The superclass of all SSbD Assessments within the economic sustainability dimension.

EconomicSustainabilityDimension
type: Class
subclass of: SSbDDimension
alternative label: Economic Sustainability Dimension
definition: The dimension of economic sustainability within the SSbD framework.

EnsembleLearningModel
type: Class
subclass of: MachineLearningModel
definition: A machine learning model that combines multiple individual models (often called base learners or weak learners) to produce a single, more accurate, and robust predictive model.

EnvironmentalSustainabilityDimension
type: Class
subclass of: SSbDDimension
alternative label: Environmental Sustainability Dimension
definition: The dimension of environmental sustainability within the SSbD framework of chemicals and materials.

FunctionalityDimension
type: Class
subclass of: SSbDDimension
alternative label: Functionality Dimension
definition: The dimension of functionality in the context of SSbD assessments.
scope note: The term functionality is defined as the quality of being useful, practical, and fit-for- purpose for which something was made. It is neither a property nor an application itself. It is rather the relationship between the use-oriented (functional) properties and the practical use of a chemical or material in such a way that the use of the chemical or material has a positive influence on a task or a potential application. https://www.oecd.org/en/publications/safe-and-sustainable-by-design-tools-integrative-systems-and-platforms-for-nanomaterials-and-nano-enabled-products_e411a4b7-en.html

HazardAssessmentEnvironment
type: Class
subclass of: SafetyAssessment
alternative label: Hazard Assessment Environment
definition: Determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity.

Information
type: Class
is defined by: Luciano Floridi, Information - A Very Short Introduction, Oxford University Press (2010) ISBN: 9780199551378
subclass of: Data
subclass of: Sign
definition: Data with meaning (semiotic sign).

IntData
type: Class
subclass of: LongData
definition: A data representing a 32-bit integer number.

IntegerData
type: Class
subclass of: NumericalData
definition: A data representing an arbritrary sized integer number.

Interpreter
type: Class
subclass of: Agent
definition: The agent that connects the sign to an entity in a semiotic (meaning-making) process.
example: A person (interpreter) that measures the length (sign) of an pencil (object).

KnowledgeRepresentation
type: Class
seeAlso: Liu HC, You JX, Li Z, Tian G (2017) Fuzzy Petri nets for knowledge representation and reasoning: A literature review. Eng Appl Artif Intell 60:45–56.
subclass of: CognitionAndLearningModel
definition: Represent facts in the format of reusable knowledge. It combines a series of rules to simulate how a human brain functions through artificial means. It can make inferences and judgments based on knowledge provided by one or more experts and simulate human experts' decision-making process.

LongData
type: Class
subclass of: IntegerData
definition: A data representing a 64-bit integer number.

ModernGenerativeAIModel
type: Class
subclass of: GenerativeAIModel
subclass of: TransformerAI
definition: Generative AI based on the transformer architecture.

NanoStructuredMaterial
type: Class
subclass of: NanoMaterial
definition: A material with at least one physically or chemically distinct region with at least one dimension in the range of 1-100 nm.
scope note: Nanostructured materials are considered to be 3-dimensional nanomaterials.

NaturalLanguageGeneration
type: Class
subclass of: NaturalLanguageProcessingModel
definition: A subfield of natural language processing (NLP) that automatically converts structured data or input into human-like written or spoken text.

OccupationalHealthandSafetyAssessment
type: Class
subclass of: SocialSustainabilityAssessment
alternative label: Occupational Health and Safety assessment
definition: Assessment of occupational, health and safety of workers engaged in production and transportation of chemicals and materials.

PhysicalPropertiesAssessment
type: Class
subclass of: FunctionalityAssessment
alternative label: Physical Properties Assessment
definition: Assessment of physical properties of chemicals and materials.

QSARModel
type: Class
subclass of: MathematicalModel
definition: A mathematical model (often a statistical correlation) relating one or more quantitative parameters derived from chemical structure to a quantitative measure of a property or activity (e.g. related to physical-chemical properties, ecotoxicology, environmental fate and transport, and human health hazards). QSARs are quantitative models yielding a continuous or categorical result.
scope note: The aim of a QSAR model is typically to reduce time, monetary cost and needed animal testing.
scope note: To facilitate practical application of (Q)SAR approaches in regulatory contexts by governments and industry and to improve their regulatory acceptance, the OECD (Q)SAR project has developed various outcomes such as the principles for the validation of (Q)SAR models, guidance documents as well as the QSAR Toolbox.

RandomForest
type: Class
subclass of: PredictionLearningModel
definition: A prediction learning model for classification and regression that builds multiple decision trees during training.

RemommenderSystem
type: Class
subclass of: SupervisedLearningModel
alternative label: Recommendation
definition: A information filtering system using supervised learning to suggest items most relevant to a particular user.

SafeWorkingConditionsAssessment
type: Class
subclass of: OccupationalHealthandSafetyAssessment
alternative label: Safe Working Conditions Assessment
definition: Assessing safety performance in manufacturing facilities using various Key Performance Indicators, such as Lost Time Injury Frequency Rate (LTIFR), near-miss reporting rates.

SafetyDimension
type: Class
subclass of: SSbDDimension
alternative label: Safety Dimension
definition: Assessing hazards, exposure, and risks from chemicals and materials throughout their life cycle within the SSbD framework.
definition: The dimension of safety in the context of SSbD assessments.

ShortData
type: Class
subclass of: IntData
definition: A data representing a 16-bit integer number.

SocialSustainabilityDimension
type: Class
subclass of: SSbDDimension
alternative label: Social Sustainability Dimension
definition: The dimension of social sustainability within the SSbD framework for chemicals and materials.

SustainabilityDimension
type: Class
subclass of: SSbDDimension
alternative label: Sustainability Dimension
definition: The dimension of sustainability in the context of SSbD assessments of chemicals and materials.
scope note: Sustainability is the state of the global system, including environmental, social and economic aspects, in which the needs of the present are met without compromising the ability of future generations to meet their own need. Note 1 to entry:The environmental, social and economic aspects interact, are interdependent and are often referred to as the three dimensions of sustainability. Note 2 to entry: Sustainability is the goal of sustainable development. https://www.iso.org/obp/ui/en/#iso:std:iso:guide:82:ed-2:v1:en

TextGeneration
type: Class
subclass of: NaturalLanguageGeneration
definition: Natural language subfield that focuses on automatically producing human-like, coherent, and contextually relevant text or speech from structured or unstructured data.

ThermalPropertiesAssessment
type: Class
subclass of: FunctionalityAssessment
alternative label: Thermal Properties Assessment
definition: Assessment of thermal properties of chemicals and materials.

TransformerAI
type: Class
subclass of: DeepLearningModel
definition: Deep-learning architecture introduced by Google in 2017 that power modern generative AI like ChatGPT and Gemini.

UnsupervicedLearningModel
type: Class
subclass of: MachineLearningModel
definition: A type of machine learning that analyzes and clusters unlabeled datasets to discover hidden patterns, structures, or relationships without human intervention.

attributed
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Agent
range: Entity
sub property of: causedBy
inverse of: wasAttributedTo
definition: Relates an agent to an entity via an activity that both the agent and entity participates to.
scope note: The activity is through overlapped by the agent and overcrossed by the entity.
scope note: There may or may not be a causal interaction between the agent and entity.

causal
type: ObjectProperty
definition: The root of all causal SSbD relations.
scope note: Causality is the fundamental concept describing how entities affect each other.

hasDataValue
type: DatatypeProperty
domain: Data
definition: Relates a data individual to its literal value.

hasInput
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Activity
range: Entity
sub property of: isOvercrossedBy
definition: Relates an activity to an entity that is input to the activity.
scope note: The activity A proper overlaps the entity E, where the non-overlapping part of E causes A.

hasOutput
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Activity
range: Entity
sub property of: isOvercrossedBy
definition: Relates an activity to an entity that is the output of the activity.
scope note: The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A.

hasParticipant
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: hasProperPart
definition: The relation between a process and an object participating to it, i.e. that is relevant to the process itself.
scope note: Participation is a parthood relation - you must be part of the process to contribute to it. A participant whose 4D extension is totally contained within the process.

isDescriptionOf
type: ObjectProperty
domain: Description
range: Entity
sub property of: standsFor
definition: Connects a description to an entity.

performedBy
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
range: IntentionalAgent
sub property of:
  inverse of: participatesTo
sub property of: wasAssociatedWith
alternative label: hasIntentionalAgent
definition: Relates an activity to an intentional agent that drives the process.

wasInformedBy
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Activity
range: Activity
sub property of: wasInformedBy
sub property of: isAfter
definition: A one-directional relation between an activity that affects the subject activity.

RSStereochemicalDescriptor
type: Class
subclass of: absolute configuration stereochemical descriptor
definition: RS stereochemical descriptor

stereochemical descriptor
type: Class
subclass of: chemical descriptor
definition: A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity.
preferred label: StereochemicalDescriptor

isomeric SMILES descriptor
type: Class
subclass of: SMILES descriptor
definition: an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.
preferred label: IsomericSMILESDescriptor

preferred name
type: Class
subclass of: molecular entity name
definition: A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity.
preferred label: PreferredName

PlusMinusStereochemicalDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: atom
subclass of: relative configuration stereochemical descriptor
definition: +/- stereochemical descriptor

DLStereochemicalDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: relative configuration stereochemical descriptor
definition: DL stereochemical descriptor

QSAR descriptor
type: Class
has alternative id: BODO:Descriptor
comment: NOTE: QSAR descriptors are often just called 'chemical descriptor' or 'molecular descriptor' in the cheminformatics community.
subclass of: chemical descriptor
definition: A Quantitative Structure Activity Relationship (QSAR) descriptor is a chemical descriptor which gives a numeric, quantitative value which is believed to be associated with some aspect of the chemical or biological activity of the chemical entity.
preferred label: QSARDescriptor

CisMinustransStereochemicalDescriptor
type: Class
subclass of: relative configuration stereochemical descriptor
definition: Cis-trans stereochemical descriptor
definition: Descriptors which show the relationship between two ligands attached to separate atoms that are connected by a double bond or are contained in a ring. The two ligands are said to be located cis to each other if they lie on the same side of a plane. If they are on opposite sides, their relative position is described as trans. The appropriate reference plane of a double bond is perpendicular to that of the relevant s-bonds and passes through the double bond.[source:IUPAC Gold Book - http://goldbook.iupac.org/C01092.html]

InChI descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: An InChI descriptor is a structure descriptor which conforms to the InChI format specification.
preferred label: InChIDescriptor

Petitjean Shape Index
type: Class
subclass of: topological descriptor
alternative label: petitjeanShapeIndex
definition: A measure of the anisotropy in a molecule
preferred label: PetitjeanShapeIndex

RatioOfLengthToBreadthDescriptor
type: Class
IAO_0000115: A descriptor characterizing the ratio of the length to the breadth of a given entity.
subclass of: geometric descriptor
definition: Ratio of length to breadth descriptor

EquilibriumConstant
type: Class
subclass of: ElectronicDescriptor
definition: Equilibrium constant

pKa
type: Class
subclass of: EquilibriumConstant
definition: the logarithmic measure of the acid dissociation constant (Ka)
preferred label: PKa

StereocenterCount
type: Class
subclass of: count descriptor
definition: Stereocenter count

AtomStereocenterCount
type: Class
subclass of: StereocenterCount
disjoint with: BondStereocenterCount
definition: Atom stereocenter count

monoisotopic mass descriptor
type: Class
subclass of: MolecularMassDescriptor
definition: The mass of a molecule calculated using the mass of the most abundant isotope of each element. E.g., Carbon has a monoisotopic mass of 12.000 g/mol.
preferred label: MonoisotopicMassDescriptor

complexity descriptor
type: Class
subclass of: structural descriptor
definition: A complexity descriptor denotes the how complicated a structure is, seen from both the point of view of the elements contained and its structural features .
preferred label: ComplexityDescriptor

charge density descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: ElectronicDescriptor
definition: A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity.
preferred label: ChargeDensityDescriptor

bond count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: A descriptor that specifies the integer count of bonds in a given molecular entity.
preferred label: BondCount

volume descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: dimensional extent descriptor
definition: A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity.
preferred label: VolumeDescriptor

PubChemIdentifier
type: Class
subclass of: ChemicalDatabaseIdentifier
definition: PubChem Identifier

LogDDescriptor
type: Class
IAO_0000115: octanol-water distribution coefficient calculated at a given pH.
subclass of: physical descriptor
definition: LogD descriptor

organic carbon adsorption descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: physical descriptor
definition: A descriptor of the ratio of the amount of a given chemical substance adsorbed per unit weight of organic carbon in soil or sediment to the concentration of the chemical substance in solution at equilibrium.
preferred label: OrganicCarbonAdsorptionDescriptor

bioconcentration factor descriptor
type: Class
IAO_0000117: Colin Batchelor
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: A descriptor of the ratio of the concentration of a chemical substance in an organism immersed in water to that in the surrounding water at equilibrium.
preferred label: BioconcentrationFactorDescriptor

scopeNote
type: AnnotationProperty
sub property of: note
alternative label: scope note
definition: A note that helps to clarify the meaning and/or the use of a concept.

ArtificialMaterial
type: Class
subclass of: MaterialByOrigin
definition: Any substance engineered or created by humans, often to mimic or improve upon natural materials.
scope note: Artificial materials are typically engineered through chemical synthesis from natural raw materials like oil or coal, resulting in polymers such as plastics, nylon, or polyester, designed for specific, enhanced properties like strength, durability, or moldability not found in nature.

ChemicalCompound
type: Class
subclass of: ChemicalSubstance
definition: A chemical substance composed of many identical molecules (or molecular entities) composed of atoms from more than one element held together by chemical bonds.

MaterialByClassicalMaterialsScience
type: Class
subclass of: Material

MaterialByCompactness
type: Class
subclass of: Material

MaterialByOrigin
type: Class
subclass of: Material

MaterialByStructure
type: Class
subclass of: MaterialByClassicalMaterialsScience

NanoMaterial
type: Class
subclass of: MaterialBySize
definition: Material with any external dimension in the nanoscale or having internal structure or surface structure in the nanoscale, i.e. in the range of 1-100 nm.
scope note: The above definition comes from ISO 80004-1:2023.

NaturalLanguageProcessingModel
type: Class
subclass of: PerceptionModel
definition: An AI model that understands and generates human language.
example: Chatbots

PhysicsBasedModel
type: Class
is defined by: CEN Workshop Agreement, CWA 17284 Materials modelling - terminology, classification and metadata
subclass of: MathematicalModel
definition: A mathematical model based on a fundamental physics theory which defines the relations between physics quantities of an entity.

Solid
type: Class
subclass of: CondensedMatter
definition: A continuum characterized by structural rigidity and resistance to changes of shape or volume, that retains its shape and density when not confined.

StandaloneAtom
type: Class
subclass of: Atom
definition: An atom that does not share electrons with other atoms.

StateOfMatter
type: Class
subclass of: ContinuumSubstance
definition: A superclass made as the disjoint union of all the form under which matter can exist.
scope note: In physics, a state of matter is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma.

ArtificialNeuralNetwork
type: Class
subclass of: MachineLearningModel
alternative label: NeuralNetwork
definition: AI model inspired by the human brain, featuring interconnected layers of artificial neurons that process data to recognize complex patterns, make predictions, and drive machine learning, especially in tasks like computer vision and natural language processing.
definition: Neural networks learn by adjusting connection weights via training, with deep networks employing multiple layers for high-level abstraction.

Computation
type: Class
subclass of: Process
definition: A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language).
definition: Copmutation

Datum
type: Class
usage note: Datum is the building block of datasets.
subclass of: Data
definition: A self-consistent encoded data entity.

Description
type: Class
subclass of: Sign
definition: A collection of properties that depicts an object.
scope note: A description is not atomic in the sense that it is made of more than one property.

EnergyConsumptionAssessment
type: Class
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Energy Consumption Assessment
definition: Assessing the energy consumption during the life cycle of chemicals and materials.

ExternalitiesAssessment
type: Class
subclass of: EconomicSustainabilityAssessment
alternative label: Externalities Assessment
definition: Externalities assessment is the process of identifying, quantifying, and valuing the indirect costs or benefits of economic activities imposed on third parties€”such as environmental damage, pollution, health impacts, cultural heritage loss, loss of traditional livelihoods€”that are not reflected in market prices

HazardAssessmentHumanHealth
type: Class
subclass of: SafetyAssessment
alternative label: Hazard Assessment Human Health
definition: Hazard Assessment is determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity.

IntrinsicChemicalHazardAssessment
type: Class
subclass of: SafetyAssessment
alternative label: Intrinsic Chemical Hazard Assessment
definition: Intrinsic Chemical Hazard Assessment is the systematic process of identifying and characterising the inherent harmful properties of a chemical substance, independent of exposure scenarios. This assessment focuses on the substance's capacity to cause adverse effects on human health or the environment under any circumstances.

NanoFiber
type: Class
subclass of: NanoObject
definition: A material with two dimensions in the range of 1-100 nm.
scope note: Nanofibers are often considered to be 1-dimensional nanomaterials.

PerceptionModel
type: Class
subclass of: ArtificialIntelligenceModel
alternative label: KnowledgeBasedInferenceEngine
definition: AI model that interact with the external world and process sensory information.

RegressionModel
type: Class
subclass of: SupervisedLearningModel
definition: A supervised learning model used to predict continuous, numerical output values based on labeled training data.

SocialSustainabilityAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: SocialSustainabilityDimension
subclass of: SustainabilityAssessment
alternative label: Social Sustainability Assessment
definition: Assessment of social sustainability aspects of chemicals and materials during production, transport, use, and disposal.
scope note: The superclass of all SSbD Assessments within the social sustainability dimension.

SocialSustainabilityAssessment
type: Class
subclass of: SocialSustainabilityAssessment
alternative label: Worker Social Responsibility
definition: Assessing whether workers are given fair renumeration, have decent working hours or as per regulations, are allowed freedom of association and form collective bargaining , etc.

hasDescription
type: ObjectProperty
range: Description
sub property of: isRepresentedBy
inverse of: isDescriptionOf
definition: Connects a thing to a description (i.e. collection of properties) of the thing.

implementsModel
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Software
range: Model
sub property of: standsFor
definition: Relates a software to the model it implements.
scope note: Semiotically a software can be seen as an executable sign that stands for the model it implements.

isAfter
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: causedBy
definition: A one-directional relation between an entity that affects the subject.

isPropertyOf
type: ObjectProperty
domain: Property
range: Entity
sub property of: standsFor
definition: Connects a property to an entity.

processedFrom
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: isAfter
definition: Indirect relation that relates the output of an activity to its input.

PolyatomicEntity
type: Class
has alternative id: CHEBI:36357
subclass of: MolecularEntity
subclass of: PolyAtomicEntity
definition: Any molecular entity consisting of more than one atom.
definition: Polyatomic entity

molecular formula
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: ConstitutionalDescriptor
definition: A molecular formula is a structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound.
preferred label: MolecularFormula

dimensional extent descriptor
type: Class
subclass of: geometric descriptor
definition: A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity.
preferred label: DimensionalExtentDescriptor

MassDescriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: physical descriptor
definition: Mass descriptor

MolecularMassDescriptor
type: Class
IAO_0000115: The mass of a molecule calculated according to some assumption about the isotopic identity of the atoms constituting it.
IAO_0000117: Person: Colin Batchelor
subclass of: Restriction
  on property: is about
  some values from: PolyatomicEntity
subclass of: MassDescriptor
definition: Molecular mass descriptor

charge descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: ElectronicDescriptor
definition: A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity.
preferred label: ChargeDescriptor

formation energy descriptor
type: Class
subclass of: energetic descriptor
definition: A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity.
preferred label: FormationEnergyDescriptor

solvation energy descriptor
type: Class
subclass of: energetic descriptor
definition: A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent.
preferred label: SolvationEnergyDescriptor

dissociation energy descriptor
type: Class
subclass of: energetic descriptor
definition: A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity.
preferred label: DissociationEnergyDescriptor

BondStereocenterCount
type: Class
subclass of: StereocenterCount
definition: Bond stereocenter count

rotatable bond count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: bond count
alternative label: RotatableBondsCount
definition: a bond count that denotes the integer number of rotors in the molecule, generally single bonds torsion around which produces non-identical geometric molecular configurations.
preferred label: RotatableBondCount

PolarSurfaceAreaDescriptor
type: Class
subclass of: surface area descriptor
definition: Polar surface area descriptor

RuleOfFiveViolationsDescriptor
type: Class
IAO_0000115: Number of properties defined in Lipinski’s Rule of 5 (RO5) that the compound fails. Conditions which violate the RO5 are: Molecular weight>=500 AlogP>=5 HBD>=5 HBA>=10
subclass of: physical descriptor
definition: Rule of five violations descriptor

relative configuration stereochemical descriptor
type: Class
type: NamedIndividual
creator: http://orcid.org/0000-0002-4378-6061
date: 2022-07-11T08:04:08+00:00
source: https://doi.org/10.1351/goldbook.R05260
subclass of: stereochemical descriptor
definition: The configuration of any stereogenic (asymmetric) centre with respect to any other stereogenic centre contained within the same molecular entity. Unlike absolute configuration, relative configuration is reflection-invariant. Relative configuration, distinguishing diastereoisomers, may be denoted by the configurational descriptors R*, R* (or l) and R*, S* (or u) meaning, respectively, that the two centres have identical or opposite configurations. For molecules with more than two asymmetric centres the prefix rel- may be used in front of the name of one enantiomer where R and S have been used. If any centres have known absolute configuration then only R* and S* can be used for the relative configuration.
preferred label: RelativeConfigurationStereochemicalDescriptor

Distribution
type: Class
usage note: This represents a general availability of a dataset. It implies no information about the actual access method of the data, i.e., whether by direct download, API, or through a Web page. The use of dcat:downloadURL property indicates directly downloadable distributions.
subclass of: Resource
definition: A specific representation of a dataset. A dataset might be available in multiple serializations that may differ in various ways, including natural language, media-type or format, schematic organization, temporal and spatial resolution, level of detail or profiles (which might specify any or all of the above).

Document
type: Class
comment: A document.
subclass of: Data
disjoint with: Organization
disjoint with: Project

ArtificialIntelligenceModel
type: Class
subclass of: MathematicalModel
alternative label: ArtificialIntelligence
definition: A machine-based system that perceives its environment, pursues goals, adapts to feedback/change and provides information/takes action.

Atom
type: Class
subclass of: MolecularEntity
alternative label: ChemicalElement
definition: A standalone atom has direct part one 'nucleus' and one 'electron_cloud'. An O 'atom' within an O₂ 'molecule' is an 'e-bonded_atom'. In this material branch, H atom is a particular case, with respect to higher atomic number atoms, since as soon as it shares its electron it has no nucleus entangled electron cloud. We cannot say that H₂ molecule has direct part two H atoms, but has direct part two H nucleus.
scope note: An 'atom' is a 'nucleus' surrounded by an 'electron_cloud', i.e. a quantum system made of one or more bounded electrons.

AtomisticModel
type: Class
subclass of: MaterialsModel
example: A physics-based model based on a physics equation describing the behaviour of atoms.

ChemicalEntity
type: Class
subclass of: Matter
definition: The union of ChemicalSubstance and MolecularEntity.
scope note: A chemical entity comprises the two different ways to represents matter: as single recognizable particle entity (molecular entity) and as a composition of particle entities (substance). This distinction is not well assessed in actual chemical nomenclature, in which an element name refers to both the pure elemental substance or the atom. In the EMMO we force the adoption of a more strict categorization based on mereotopology. The class Material hosts the subclasses for which a substance can be identified without necessarily considering its nature of molecule/atom or substance (e.g. hydrocarbon is the class of both hydrocarbon molecules or gases).

ChemicalSubstance
type: Class
subclass of: ChemicalEntity
subclass of: Substance
disjoint with: MolecularEntity
definition: Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of.
scope note: A chemical substance is always composed of more than one molecular entity. It lays in the continuum or mesoscopic domain.

CondensedMatter
type: Class
subclass of: StateOfMatter
definition: Solid or liquid matter.
scope note: The subject of condensed matter physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with "condensed" phases of matter: systems of many constituents with strong interactions between them.

ContinuumSubstance
type: Class
subclass of: Substance
disjoint with: MesoscopicSubstance
definition: A state that is a collection of sufficiently large number of other parts such that: - it is the bearer of qualities that can exists only by the fact that it is a sum of parts - the smallest partition dV of the state volume in which we are interested in, contains enough parts to be statistically consistent: n [#/m3] x dV [m3] >> 1
scope note: A continuum is made of a sufficient number of parts that it continues to exists as continuum individual even after the loss of one of them i.e. a continuum is a redundant.
scope note: A continuum is not necessarily small (i.e. composed by the minimum amount of sates to fulfill the definition). A single continuum individual can be the whole fluid in a pipe.
scope note: A continuum is the bearer of properties that are generated by the interactions of parts such as viscosity and thermal or electrical conductivity.

Fluid
type: Class
subclass of: StateOfMatter
definition: A continuum that has no fixed shape and yields easily to external pressure.
example: Gas, liquid, plasma,

Molecule
type: Class
subclass of: MolecularEntity
definition: An atom-based state defined by an exact number of e-bonded atomic species and an electron cloud made of the shared electrons.
example: H₂0, C₆H₁₂O₆, CH₄
scope note: An entity is called essential if removing one direct part will lead to a change in entity class. An entity is called redundant if removing one direct part will not lead to a change in entity class.
scope note: This definition states that this object is a non-periodic set of atoms or a set with a finite periodicity. Removing an atom from the state will result in another type of atom_based state. e.g. you cannot remove H from H₂0 without changing the molecule type (essential). However, you can remove a C from a nanotube (redundant). C60 fullerene is a molecule, since it has a finite periodicity and is made of a well defined number of atoms (essential). A C nanotube is not a molecule, since it has an infinite periodicity (redundant).

Assessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: Indicator
subclass of: Process
definition: The process of evaluating the quality, performance, impact or other properties of a substance, product, or process.

DomainOfApplicabilityStatus
type: Class
subclass of: Property
definition: A result of a model or software indicating whether an input is within the applicability domain of the model or software. Applicability domain refers to the range of conditions and limitations within which a model can be reliably applied. It is a critical factor in determining the accuracy and validity of a model, as it defines the scope of its predictions and identifies potential sources of uncertainty. The process of defining the applicability domain involves assessing the model's performance under different conditions and establishing the boundaries of its predictive capabilities.
scope note: It should take one of the following values: ssbd:undefined; ssbd:outOfDomain; ssbd:inDomain.

FunctionalityAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: FunctionalityDimension
subclass of: SpecifiedAssessment
alternative label: Functionality Assessment
definition: Assessment of functionality of chemicals and materials.
definition: The superclass of all SSbD Assessments within the dimenstion functionality.
scope note: The superclass of all SSbD Assessments within the functionality dimension.

Indicator
type: Class
subclass of: Property
alternative label: Descriptor
alternative label: EndPoint
definition: A property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions.
example: For a computation is an indicator a specific property/datum that is provided in the output.
scope note: A precisely defined variable intended to reflect an outcome of interest that is statistically analyzed to address a particular research question. A precise definition of an endpoint typically specifies the type of assessments made, the timing of those assessments, the assessment tools used, and possibly other details, as applicable, such as how multiple assessments within an individual are to be combined. -- National Library of Medicine, https://www.ncbi.nlm.nih.gov/books/NBK338448/

Matter
type: Class
subclass of: Entity
definition: An entity that possess mass and occupies volume.
scope note: From the definition it follows that matter is an object with fermionic parts.
scope note: The interpretation of the term "matter" is not univocal. Several concepts are labelled with this term, depending on the field of science. The concept mass is sometimes related to the term "matter", even if the former refers to a physical quantity (precisely defined by modern physics) while the latter is a type that qualifies a physical entity. It is possible to identify more than one concept that can be reasonably labelled with the term "matter". For example, it is possible to label as matter only the entities that are made up of atoms. Or more generally, we can be more fine-grained and call "matter" the entities that are made up of protons, neutrons or electrons, so that we can call matter also a neutron radiation or a cathode ray. A more fundamental approach taken here, considers matter as entities that are made of quarks and leptons, without excluding particles like the W and Z bosons that possess some mass, but are not fermions. This definition also include antimatter.

MechanicalPropertiesAssessment
type: Class
subclass of: FunctionalityAssessment
alternative label: Mechanical Properties Assessment
definition: Assessment of mechanical properties of chemicals and materials.
definition: Assessment of mechanical properties of materials.

NanoObject
type: Class
subclass of: NanoMaterial
definition: Material with any external dimension in the nanoscale, i.e. in the range of 1-100 nm.

NumericalData
type: Class
subclass of: SymbolicData
definition: A symbolic data representing a numerical value.

Object
type: Class
subclass of: Entity
alternative label: Continuant
alternative label: Endurant
definition: An entity that has a temporal extension.
scope note: Object individals will typically also be an individual of 'Matter'. However, when categorising something as an 'Object', the focus is on its existence (throughout one of more processes), while 'Matter' focuses on that it pocess mass and takes up volume and how it can further be categorised as
scope note: Object is the class of all individuals who's temporal parts are of the same type as the whole.

ReinforcedLearningModel
type: Class
subclass of: MachineLearningModel
alternative label: ReinforcementLearning
definition: A machine learning model where an intelligent "agent" learns to make optimal, sequential decisions by interacting with an environment, using trial-and-error to maximize cumulative rewards.

SemiSupervicedLearningModel
type: Class
subclass of: MachineLearningModel
definition: A machine learning paradigm that trains models using a small amount of labeled data combined with a large volume of unlabeled data.

SustainabilityAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: SustainabilityDimension
subclass of: SpecifiedAssessment
alternative label: Sustainability Assessment
definition: Assessments that include some aspect of sustainability within SSbD.
scope note: The superclass of all SSbD Assessments within sustainability dimension.

overlaps
type: ObjectProperty
type: ReflexiveProperty
type: SymmetricProperty
sub property of: parthood
definition: The relation between two individuals representing entities that share at least one of their parts.

parthood
type: ObjectProperty
definition: The root of SSbD parthood relations.
scope note: The SSbD parthood relations adhere to Atomistic General Extensional Mereology (AGEM).

participatesTo
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Entity
range: Activity
sub property of: isOvercrossedBy
definition: Relation an entity to an activity that it interacts with.
scope note: The entity through overlaps the activity.

semiotical
type: ObjectProperty
definition: The base of all semiotic relations.
scope note: Semiotic relations can be seen as shortcuts that replaces a series of complex causal relations with a single relation.
scope note: Semiotic relations take part in a triadic semiotic meaning-making process, where an 'interpreter' connects a 'sign' (e.g. a property) to an entity (called 'referent').
scope note: The semiotic relations in the SSbD Core Ontology are inspirred by EMMO, which in turn is based on the semiotic theory by Charles Sanders Peirce (1839-1914).

used
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Activity
range: Entity
sub property of: used
sub property of: hasInput
definition: Relates an activity to an entity that it used.
example: For example, :baking :used :spoon, :egg, :oven .
scope note: The activity A proper overlaps the entity E, where the non-overlapping part of E causes A.

wasGeneratedBy
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Entity
range: Activity
sub property of:
  inverse of: hasOutput
sub property of: wasGeneratedBy
sub property of: isOvercrossedBy
definition: Relates an entity to the activity it was generated from.
scope note: The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A.

energetic descriptor
type: Class
subclass of: chemical descriptor
definition: An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity.
preferred label: EnergeticDescriptor

SMILES descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: structural descriptor
definition: A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.
preferred label: SMILESDescriptor

identifying descriptor
type: Class
subclass of: chemical descriptor
definition: An identifying descriptor is a chemical descriptor which provides an identifier for the chemical entity it is about, which in most cases should aim to be unique and easy to use as an unambiguous reference for the chemical entity.
preferred label: IdentifyingDescriptor

hydrogen bond donor count
type: Class
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: count descriptor
subclass of: Data
definition: A descriptor that reflects the integer number of hydrogen bond donors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) that have covalently attached to them partially positively charged hydrogen atoms that are capable of participating in a hydrogen bond.
preferred label: HydrogenBondDonorCount

hydrogen bond acceptor count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: A descriptor that reflects the integer number of hydrogen bond acceptors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) capable of accepting a hydrogen bond.
preferred label: HydrogenBondAcceptorCount

MaterialByType
type: Class
subclass of: MaterialByClassicalMaterialsScience
definition: Categorisation of matter by its type.

MaterialsModel
type: Class
subclass of: PhysicsBasedModel
definition: A solvable set of one Physics Equation and one or more Materials Relations.

Substance
type: Class
subclass of: Matter
definition: A matter entity characterised by the fact that it possesses some homogeneous properties or identification criteria.
example: A litre of water.
example: A pen can be classified as a substance (although it has parts with different properties) since it can be identified as being solid.

ComputerVision
type: Class
subclass of: PerceptionModel
alternative label: MachineVision
definition: AI system that is able to acquire, understand and use digital images to recognize activities, objects, and images.

DimensionalityReduction
type: Class
subclass of: MachineLearningModel
definition: AI model that transforms high-dimensional datasets into lower-dimensional representations while preserving essential information, mitigating the "curse of dimensionality.

EnvironmentalRiskAssessment
type: Class
source: https://doi.org/10.1039/9781782623724
subclass of: SafetyAssessment
alternative label: Environmental Risk Assessment
definition: Estimate of the probability that harm will result from a defined exposure to a substance in an environmental medium.
scope note: Environmental Risk Assessment (ERA) focuses on the risks that chemicals pose to ecological organisms, including plants and forests.

Model
type: Class
subclass of: Sign
definition: A useful simplified description of a selected part of the world.
example: Newton's law of motion is a model for how a body will move when subjected to forces. A mouse can be seen as a model for a human (e.g. in medicine). An architectural floor plan is a model of a house.
scope note: A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure.

NaturalLanguageUnderstanding
type: Class
subclass of: NaturalLanguageProcessingModel
definition: A subfield natural language processing (NLP) that enables machines to comprehend the intent, sentiment, and context behind human language.

PredictionLearningModel
type: Class
subclass of: SupervisedLearningModel
alternative label: PredictiveModelling
definition: A branch of supervised learning that uses historical data, statistical algorithms, and data mining techniques to identify patterns and forecast future outcomes.

SpecifiedAssessment
type: Class
subclass of: Assessment
definition: An assessment that is focused on a specific aspect or dimension of safety and sustainability, such as functionality, safety, or environmental impact.

SupervisedLearningModel
type: Class
subclass of: MachineLearningModel
definition: A machine learning paradigm where models are trained using labeled data (input data paired with the correct output) to learn mapping functions that predict outcomes for new, unseen data.

TierLevel
type: Class
subclass of: Entity
definition: Represent a tiered, iterative framework for evaluating chemical and material safety from early innovation to production.
scope note: This approach typically involves a three-tier system-ranging from qualitative, early-stage, in silico, and in vitro screening to, finally, advanced, quantitative, in vivo testing.

causedBy
type: IrreflexiveProperty
type: ObjectProperty
sub property of: wasInfluencedBy
sub property of: causal
definition: A relation between an entity that causally affects the subject.
example: John yesterday is the cause of John today, is an example of temporal-like causality. The desk supporting my laptop is a space-like causality.

hasProperty
type: ObjectProperty
range: Property
sub property of: isRepresentedBy
inverse of: isPropertyOf
definition: Connects a thing to one of its properties.

isRepresentedBy
type: ObjectProperty
domain: Entity
range: Sign
sub property of: semiotical
inverse of: standsFor
definition: Connects an entity to a sign that stands for the entity.

wasAssociatedWith
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Activity
range: Agent
sub property of: wasAssociatedWith
sub property of: isOvercrossedBy
definition: Relates an activity to an agent that had some (unspecified) responsibility for the occurence of this activity.
scope note: The activity is through overlapped by the agent.

wasAttributedTo
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Entity
range: Agent
sub property of: wasAttributedTo
sub property of: causedBy
definition: Relates an entity to an agent via an activity that both the entity and agent participates to.
scope note: The activity is through overlapped by the agent and overcrossed by the entity.

average molecular weight descriptor
type: Class
subclass of: MolecularMassDescriptor
definition: The mass of a molecule calculated using the average mass of each element weighted for its natural isotopic abundance. E.g., Carbon has two natural isotopes 12 and 13 with relative abundances of 98.9% and 1.1% to yield an average mass of 12.011 g/mol
preferred label: AverageMolecularWeightDescriptor

logP descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: ChemicalSubstance
subclass of: physical descriptor
definition: The logarithm of octanol-water partition coefficient, which is the ratio of the molecules dissolved in octanol to those dissolved in pure un-ionized water upon mixture equilibration. This can be measured or predicted. The value is dimensionless. May depend on molecular conformation when computed.
preferred label: LogPDescriptor

atom count
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: Restriction
  on property: has value
  some values from: int
subclass of: count descriptor
subclass of: Data
definition: A descriptor that specifies the integer count of atoms in a given molecular entity.
preferred label: AtomCount

MolecularEntity
type: Class
subclass of: ChemicalEntity
definition: Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity that can undergo a chemical reaction.
example: Hydrogen molecule is an adequate definition of a certain molecular entity for some purposes, whereas for others it is necessary to distinguish the electronic state and/or vibrational state and/or nuclear spin, etc. of the hydrogen molecule.
example: Methane, may mean a single molecule of CH4 (molecular entity) or a molar amount, specified or not (chemical species), participating in a reaction. The degree of precision necessary to describe a molecular entity depends on the context.
scope note: Molecular entity is used as a general term for singular entities, irrespective of their nature, while chemical species stands for sets or ensembles of molecular entities. Note that the name of a compound may refer to the respective molecular entity or to the chemical species,

Classification
type: Class
subclass of: SupervisedLearningModel
definition: A supervised learning model that trains models using labeled data to categorize new, unseen data into predefined classes.

ExposureAssessmentEnvironment
type: Class
source: https://doi.org/10.1351/PAC-REC-08-07-09
subclass of: SafetyAssessment
alternative label: Exposure Assessment Environment
definition: Description of the presence and characteristics of contact between a contaminant and an ecological entity of concern, and a summary of this information in an exposure profile.

HumanHealthRiskAssessment
type: Class
subclass of: SafetyAssessment
alternative label: Human Health Risk Assessment
definition: Human Health Risk Assessment integrates hazard and exposure information to estimate the likelihood and severity of harm to human health under specific use conditions.

SymbolicData
type: Class
subclass of: Data
definition: The class for entities which stands for a specific data format expressed using a symbolic encoding.

standsFor
type: ObjectProperty
domain: Sign
range: Entity
sub property of: semiotical
definition: Connects a sign (e.g. a property) to an entity (a 'referent').

chemical entity
type: Class
has alternative id: CHEBI:24431
has alternative id: obo:24431
subclass of: ChemicalEntity
definition: A chemical entity is any molecular entity or chemical substance.
preferred label: ChemicalEntity

ChargeDelocalizationDescriptor
type: Class
subclass of: ElectronicDescriptor
definition: Charge delocalization descriptor

Material
type: Class
subclass of: Substance
definition: The class of individuals standing for an amount of ordinary matter substance.
scope note: A instance of a material (e.g. nitrogen) can represent any state of matter. The fact that the individual also belongs to other classes (e.g. Gas) would reveal the actual form in which the material is found.
scope note: A material may be either a mesoscopic or a continuum substance.
scope note: Material usually means some definite kind, quality, or quantity of matter, especially as intended for use.

MathematicalModel
type: Class
subclass of: AnalogicalModel
subclass of: Information
definition: An analogical model expressed in mathematical language.
scope note: A mathematical model can be defined as a description of a system using mathematical concepts and language to facilitate proper explanation of a system or to study the effects of different components and to make predictions on patterns of behaviour. Abramowitz and Stegun, 1968

Process
type: Class
subclass of: Activity
alternative label: Occurent
alternative label: Perdurant
definition: An activity with temporal parts.
scope note: The temporal parts of a process are not of the same type as the process itself.

Property
type: Class
subclass of: Sign
definition: An "atomic" sign that stands for a characteristic of an object that can be observed or detected in a semiotic process.
scope note: A property is atomic in the sense that is aimed to deliver one and one only aspect of the object.

Rights Statement
type: Class
type: NamedIndividual
issued: 2008-01-14T00:00:00
comment: A statement about the intellectual property rights (IPR) held in or over a resource, a legal document giving official permission to do something with a resource, or a statement about access rights.
subclass of: Document

ConstitutionalDescriptor
type: Class
subclass of: chemical descriptor
definition: Constitutional descriptor

MachineLearningModel
type: Class
seeAlso: Hutter F, Kotthoff L, Vanschoren J (2019) Automated Machine Learning. Springer, New York.
subclass of: DataBasedModel
subclass of: CognitionAndLearningModel
definition: AI model that learns progressively by discovering implicit patterns and performing an intellectual task without explicit instructions in advance.

MaterialByFunction
type: Class
subclass of: Material

CognitionAndLearningModel
type: Class
subclass of: ArtificialIntelligenceModel
alternative label: Blends artificial intelligence with cognitive science to simulate human thought processes (sensing, reasoning, and learning) rather than just executing predefined rules.
alternative label: CognitiveAI

EnvironmentalSustainabilityAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: EnvironmentalSustainabilityDimension
subclass of: SustainabilityAssessment
alternative label: Environmental Sustainability Assessment
definition: Assessment of environmental sustainability aspects of chemicals and materials during production, transport, use, and disposal.
scope note: The superclass of all SSbD Assessments within the environmental sustainability dimension.

isOvercrossedBy
type: IrreflexiveProperty
type: ObjectProperty
sub property of: overlaps
definition: The relation between an entity that overlaps another without having it as part.

molecular entity name
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: identifying descriptor
definition: An information entity about a molecular entity which serves to name that molecular entity.
preferred label: MolecularEntityName

geometric descriptor
type: Class
subclass of: chemical descriptor
definition: A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.
preferred label: GeometricDescriptor

DeepLearningModel
type: Class
subclass of: ArtificialNeuralNetwork
definition: Machine learning based on artificial neural networks with multiple layers (often hundreds) that simulate the human brain's structure to learn complex, non-linear patterns from vast datasets.
scope note: Deep learning powers modern AI in image recognition, NLP, and generative models, outperforming traditional algorithms.

SafetyAssessment
type: Class
subclass of: Restriction
  on property: assesses
  some values from: SafetyDimension
subclass of: SpecifiedAssessment
alternative label: Safety Assessment
definition: Assessment of safety of chemicals and materials.
scope note: The superclass of all SSbD Assessments within the safety dimension.

assesses
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
domain: Assessment
range: SSbDDimension
sub property of: isOvercrossedBy
definition: Relates an assessment to a SSbD dimension.

hasPart
type: ObjectProperty
type: ReflexiveProperty
sub property of: hasPart
sub property of: overlaps
property disjoint with: isOvercrossedBy
definition: The primitive relation that express the concept of an entity being part of another one.
scope note: OWL2 does not allow non-simple (e.g. transitive) properties to appear in disjoint property axioms. We therefore implement the transitivity of hasPart using SWRL rules instead of asserting it with owl:TransitiveProperty.

hasProperPart
type: AsymmetricProperty
type: IrreflexiveProperty
type: ObjectProperty
sub property of: hasPart
definition: The relation between an entity and one of its parts, when both entities are distinct.

Agent
type: Class
subclass of: Agent
category: starting-point
component: agents-responsibility
definition: An agent is something that bears some form of responsibility for a activity taking place, for the existence of an entity, or for another agent's aprovctivity.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Agent

Sign
type: Class
subclass of: Entity
definition: A sign that stands for an entity.
scope note: A sign is a part of a triadic semiotic (meaning-making) process, where an 'interpreter' connects a 'sign' to an entity (called 'referent').

Resource
type: Class
comment: Resource published or curated by a single agent.
subclass of: Entity
scope note: The class of all catalogued resources, the Superclass of dcat:Dataset, dcat:DataService, dcat:Catalog and any other member of a dcat:Catalog. This class carries properties common to all catalogued resources, including datasets and data services. The instances of this class SHOULD be included in a catalog. The instances of this class SHOULD be included in a catalog. It is strongly recommended to use a more specific sub-class. When describing a resource which is not a dcat:Dataset or dcat:DataService, it is recommended to create a suitable sub-class of dcat:Resource, or use dcat:Resource with the dcterms:type property to indicate the specific type.

LifeCycleAssessmentImpactCategory
type: Class
source: https://www.iso.org/obp/ui/en/#iso:std:iso:14040:ed-2:v1:en
subclass of: EnvironmentalSustainabilityAssessment
alternative label: Life Cycle Assessment Impact Category
definition: A LCA impact category is a class representing environmental issues of concern (including resource use) to which life cycle inventory analysis results may be assigned based on some common quality or qualities.

SSbDDimension
type: Class
source: https://www.oecd.org/content/dam/oecd/en/publications/reports/2022/10/sustainability-and-safe-and-sustainable-by-design-working-descriptions-for-the-safer-innovation-approach_1ba68750/a9a80171-en.pdf
subclass of: Entity
alternative label: Safe and Sustainable by Design Dimension
definition: Safe and sustainable by design (SSbD) can be described as an approach that focuses on providing a function (or service), while avoiding onerous environmental footprints and chemical properties that may be harmful to human health or the environment. In essence, the SSbD approach aims to identifying and minimizing, at an early phase of the innovation process, the impacts concerning safety for humans and the environment and for sustainability, minimizing the environmental footprint, in particular regarding climate change and resource use and, protecting ecosystems and biodiversity, taking a lifecycle perspective. The SSbD approach addresses the safety and sustainability of the material/ chemical/ product and associated processes along the whole life cycle, including all the steps of the research and development (R&D) phase, production, use, recycling, and disposal.
scope note: The superclass of all dimensions relevant for SSbD assessments.

Software
type: Class
subclass of: Data
definition: All or part of the programs, procedures, rules, and associated documentation of an information processing system.

structural descriptor
type: Class
subclass of: chemical descriptor
definition: A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity.
preferred label: StructuralDescriptor

Activity
type: Class
disjoint with: Entity
category: starting-point
component: entities-activities
constraints: http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig
definition: An activity is something that occurs over a period of time and acts upon or with entities; it may include consuming, processing, transforming, modifying, relocating, using, or generating entities.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-Activity
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Activity

has value
type: DatatypeProperty
sub property of: hasDataValue
preferred label: hasValue

chemical descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: chemical entity
subclass of: Indicator
definition: A chemical descriptor is a data item (quantity or value) about a chemical entity that conforms to a specification for how it is calculated, measured or recorded.
preferred label: ChemicalDescriptor

HazardIdentificationHumanHealth
type: Class
source: https://www.kemi.se/en/publications/guidance-on-national-chemicals-control-for-other-countries/hazard-and-risk-assessment-of-chemicals---an-introduction
subclass of: HazardAssessmentHumanHealth
alternative label: Hazard Identification Human Health
definition: Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on human health. Adverse effect is defined as change in morphology, physiology, growth, reproduction, development, or lifespan of an organism which results in impairment of functional capacity or impairment of capacity to compensate for additional stress or increased susceptibility to the harmful effects of other environmental influences.

atom
type: Class
has alternative id: CHEBI:33250
subclass of: chemical entity
subclass of: Atom
definition: A chemical entity constituting the smallest component of an element having the chemical properties of the element.
preferred label: Atom

count descriptor
type: Class
subclass of: ConstitutionalDescriptor
definition: A count descriptor is a chemical descriptor which is calculated by counting the number of features of a certain kind which are present in the chemical entity.
preferred label: CountDescriptor

Data
type: Class
subclass of: Entity
definition: Contrast from variation of properties that is encoded by an agent and that can be decoded by another agent according to a specific rule.

amino acid count
type: Class
subclass of: count descriptor
definition: a count of the number of amino acid residues.
preferred label: AminoAcidCount

ChemicalDatabaseIdentifier
type: Class
IAO_0000115: An identifying descriptor which is used within a particular database system to identify a chemical system.
IAO_0000117: Person: Colin Batchelor
subclass of: identifying descriptor
definition: Chemical database identifier

ChemicalSubstance
type: Class
subclass of: chemical entity
subclass of: ChemicalSubstance
definition: Chemical substance
definition: Chemical substance constitutes matter of constant composition, that may contain a collection of molecular entities. [IUPAC: http://goldbook.iupac.org/C01039.html]

Entity
type: Class
category: starting-point
component: entities-activities
constraints: http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig
definition: An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-entity
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Entity

topological descriptor
type: Class
subclass of: chemical descriptor
definition: A topological descriptor is a chemical descriptor which pertains to spatial properties of a geometric object that are preserved under continuous deformations of objects, for example, deformations that involve stretching.
preferred label: TopologicalDescriptor

ElectronicDescriptor
type: Class
subclass of: chemical descriptor
definition: Electronic descriptor

surface area descriptor
type: Class
subclass of: Restriction
  on property: is about
  some values from: MolecularEntity
subclass of: dimensional extent descriptor
definition: A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity.
preferred label: SurfaceAreaDescriptor

physical descriptor
type: Class
subclass of: chemical descriptor
definition: A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity.
preferred label: PhysicalDescriptor

MolecularEntity
type: Class
has alternative id: CHEBI:23367
subclass of: chemical entity
subclass of: MolecularEntity
definition: Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
definition: Molecular entity

is about
type: ObjectProperty
IAO_0000112: This document is about information artifacts and their representations
IAO_0000114: IAO_0000125
IAO_0000115: A (currently) primitive relation that relates an information artifact to an entity.
IAO_0000116: 7/6/2009 Alan Ruttenberg. Following discussion with Jonathan Rees, and introduction of "mentions" relation. Weaken the is_about relationship to be primitive. We will try to build it back up by elaborating the various subproperties that are more precisely defined. Some currently missing phenomena that should be considered "about" are predications - "The only person who knows the answer is sitting beside me" , Allegory, Satire, and other literary forms that can be topical without explicitly mentioning the topic.
IAO_0000117: person:Alan Ruttenberg
IAO_0000119: Smith, Ceusters, Ruttenberg, 2000 years of philosophy
sub property of: isPropertyOf
preferred label: isAbout

Axiom
annotated property: scopeNote
annotated source: PhaseOfMatter
annotated target: In the physical sciences, a phase is a region of space (a thermodynamic system), throughout which all physical properties of a material are essentially uniform. Examples of physical properties include density, index of refraction, magnetization and chemical composition. A simple description is that a phase is a region of material that is chemically uniform, physically distinct, and (often) mechanically separable. In a system consisting of ice and water in a glass jar, the ice cubes are one phase, the water is a second phase, and the humid air is a third phase over the ice and water. The glass of the jar is another separate phase. The term phase is sometimes used as a synonym for state of matter, but there can be several immiscible phases of the same state of matter. Also, the term phase is sometimes used to refer to a set of equilibrium states demarcated in terms of state variables such as pressure and temperature by a phase boundary on a phase diagram. Because phase boundaries relate to changes in the organization of matter, such as a change from liquid to solid or a more subtle change from one crystal structure to another, this latter usage is similar to the use of "phase" as a synonym for state of matter. However, the state of matter and phase diagram usages are not commensurate with the formal definition given above and the intended meaning must be determined in part from the context in which the term is used.

Axiom
annotated property: scopeNote
annotated source: CondensedMatter
annotated target: The subject of condensed matter physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with "condensed" phases of matter: systems of many constituents with strong interactions between them.