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.
Information that is not disclosed.
confidential
This category may include resources that contain sensitive or personal information.
Not publicly accessible for privacy, security or other reasons.
non-public
Permissible obstacles include registration and request for API keys, as long as anyone can request such registration and/or API keys.
Publicly accessible by everyone.
public
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.
Only available under certain conditions.
restricted
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.
sensitive
participates in
participates_in
this blood clot participates in this blood coagulation
this input material (or this output material) participates in this process
this investigator participates in this investigation
a relation between a continuant and a process, in which the continuant is somehow involved in the process
participatesIn
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`
Information about who can access the resource or an indication of its security status.
accessRights
An entity responsible for producing the resource.
creator
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.
An account of the resource.
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).
The file format of the Distribution.
format
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.
URI or other unique identifier of the resource being described.
identifier
issued
The date of formal issuance (e.g., publication) of the resource.
releaseDate
A licence under which the resource is made available.
license
rightsHolder
A person or organization owning or managing rights over the resource.
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.
A related resource from which the described resource is derived.
This property can be repeated for parallel language versions of the name.
A name given to the resource.
title
atomic polarizability sum
atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens).
AtomicPolarizabilitySum
partial positive surface area
PPSA-1
sum of surface area on positive parts of molecule
PartialPositiveSurfaceArea
PPSA-2
partial positive surface area * total positive charge on the molecule
PPSAMinus2
R stereochemical descriptor
RStereochemicalDescriptor
charge weighted partial positive surface area
PPSA-3
ChargeWeightedPartialPositiveSurfaceArea
atomic order
Atomic order is an atomic descriptor that specifies the ordinal position of an atom.
AtomicOrder
partial negative surface area
PNSA-1
sum of surface area on negative parts of molecule
PartialNegativeSurfaceArea
PNSA-2
partial negative surface area * total negative charge on the molecule
PNSAMinus2
SMARTS descriptor
A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification.
SMARTSDescriptor
zagreb index
The sum of the squared atom degrees of all heavy atoms.
ZagrebIndex
+ stereochemical descriptor
PlusStereochemicalDescriptor
D stereochemical descriptor
DStereochemicalDescriptor
chemical connectivity table
A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity.
ChemicalConnectivityTable
MOLfile
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
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).
BondOrderDescriptor
functional group descriptor
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.
FunctionalGroupDescriptor
neutron count
The (integer) number of neutrons in the atoms nucleus.
NeutronCount
proton count
The (integer) number of protons in the atoms nucleus.
ProtonCount
Cis stereochemical descriptor
CisStereochemicalDescriptor
Trans stereochemical descriptor
TransStereochemicalDescriptor
Atomic mass descriptor
AtomicMassDescriptor
atomic degree
The integer number of non-H substituents of an atom.
AtomicDegree
atomic valence
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]
AtomicValence
atomic hardness descriptor
An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom.
AtomicHardnessDescriptor
atomic softness descriptor
An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom.
AtomicSoftnessDescriptor
molecular QSAR descriptor
A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity.
MolecularQSARDescriptor
cycle basis
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.
CycleBasis
trivial name
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.
TrivialName
fused cycles
The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond.
FusedCycles
atomic QSAR descriptor
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.
AtomicQSARDescriptor
MOLfile descriptor
A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification.
MOLfileDescriptor
atomic connectivity index
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).
AtomicConnectivityIndex
Wiener path number
Half the sum of all the distance matrix entries, topological index of atom-atom distances.
WienerPathNumber
formal charge descriptor
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]
FormalChargeDescriptor
partial charge descriptor
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]
PartialChargeDescriptor
electronegativity descriptor
An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom.
ElectronegativityDescriptor
bond multiplicity descriptor
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.
BondMultiplicityDescriptor
bond length descriptor
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.
BondLengthDescriptor
Wiener polarity number descriptor
Half the sum of all the distance matrix entries with a value of 3
WienerPolarityNumberDescriptor
PubChem substance identifier (SID)
PubChemSubstanceIdentifier(SID)
generic SMILES descriptor
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).
GenericSMILESDescriptor
charge weighted partial negative surface area
PNSA-3
ChargeWeightedPartialNegativeSurfaceArea
DPSA-1
difference of PPSA-1 and PNSA-1
DPSAMinus1
DPSA-2
difference of FPSA-2 and PNSA-2
DPSAMinus2
DPSA-3
difference of PPSA-3 and PNSA-3
DPSAMinus3
FPSA-1
PPSA-1 / total molecular surface area
FPSAMinus1
FPSA-2
PPSA-2 / total molecular surface area
FPSAMinus2
FPSA-3
PPSA-3 / total molecular surface area
FPSAMinus3
FNSA-1
PNSA-1 / total molecular surface area
FNSAMinus1
FNSA-2
PNSA-2 / total molecular surface area
FNSAMinus2
FNSA-3
PNSA-3 / total molecular surface area
FNSAMinus3
WPSA-1
PPSA-1 * total molecular surface area / 1000
WPSAMinus1
WPSA-2
PPSA-2 * total molecular surface area /1000
WPSAMinus2
WPSA-3
PPSA-3 * total molecular surface area /1000
WPSAMinus3
WNSA-1
PNSA-1 * total molecular surface area /1000
WNSAMinus1
WNSA-2
PNSA-2 * total molecular surface area /1000
WNSAMinus2
WNSA-3
PNSA-3 * total molecular surface area /1000
WNSAMinus3
relative positive charge
RPCG
most positive charge / total positive charge
RelativePositiveCharge
relative negative charge
RNCG
most negative charge / total negative charge
RelativeNegativeCharge
relative positive charge surface area
RPCS
most positive surface area * RPCG
RelativePositiveChargeSurfaceArea
relative negative charge surface area
RNCS
most negative surface area * RNCG
RelativeNegativeChargeSurfaceArea
THSA
sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2
RHSA
THSA / total molecular surface area
RPSA
TPSA / total molecular surface area
Collection of 3D atomic coordinates
CollectionOf3DAtomicCoordinates
molecular polarizability
BPol
Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)
MolecularPolarizability
fragment complexity descriptor
FragmentComplexity
defined as @cdk.cite{Nilakantan06}
FragmentComplexityDescriptor
Vertex adjacency matrix descriptor
VertexAdjacencyMatrixDescriptor
Petitjean Topological Shape Index
A measure of the anisotropy in a molecule (as per Petitjean et al)
PetitjeanTopologicalShapeIndex
Petitjean Geometric Shape Index
A measure of the anisotropy in a molecule (as per Bath et al)
PetitjeanGeometricShapeIndex
Petitjean number
petitjeanNumber
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 .
PetitjeanNumber
MLogP descriptor
MannholdLogP
A LogP descriptor based on a simple equation using the number of carbons and hetero atoms.
MLogPDescriptor
Maximal ratio of length to breadth descriptor
MaximalRatioOfLengthToBreadthDescriptor
Minimal ratio of length to breadth descriptor
MinimalRatioOfLengthToBreadthDescriptor
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.
Ionization energy descriptor
IonizationEnergyDescriptor
EccentricConnectivityIndex
Eccentric connectivity index descriptor
EccentricConnectivityIndexDescriptor
acid dissociation constant
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.
AcidDissociationConstant
A molecular weight descriptor calculated by a relevant module of the Pipeline Pilot software tool.
Molecular weight calculated by pipeline pilot
MolecularWeightCalculatedByPipelinePilot
absolute SMILES descriptor
An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm.
AbsoluteSMILESDescriptor
pi-system size
LargestPiSystem
The integer number of atoms in a pi-orbital system.
PiMinussystemSize
bond dissociation Gibbs energy descriptor
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.
BondDissociationGibbsEnergyDescriptor
solvation Gibbs energy descriptor
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.
SolvationGibbsEnergyDescriptor
Bond charge density descriptor
BondChargeDensityDescriptor
aromatic atom count
A descriptor that provides the integer count of aromatic atoms in a given molecular entity.
AromaticAtomCount
PubChem conformer identifier
PubChemConformerIdentifier
bond aromaticity descriptor
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.
BondAromaticityDescriptor
formation Gibbs energy descriptor
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.
FormationGibbsEnergyDescriptor
size of largest aliphatic chain
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.
SizeOfLargestAliphaticChain
formation enthalpy descriptor
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.
FormationEnthalpyDescriptor
aromatic bond count
A descriptor that provides the integer count of aromatic bonds in a given molecular entity.
AromaticBondCount
solvation entropy descriptor
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.
SolvationEntropyDescriptor
solvation enthalpy descriptor
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.
SolvationEnthalpyDescriptor
bond dissociation enthalpy descriptor
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.
BondDissociationEnthalpyDescriptor
Melting point descriptor
Melting point descriptor specifies the temperature at which a chemical substance undergoes the transition from solid to liquid state under standard conditions.
MeltingPointDescriptor
formation entropy descriptor
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.
FormationEntropyDescriptor
relative permittivity descriptor
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 ]
RelativePermittivityDescriptor
Atomic charge density descriptor
AtomicChargeDensityDescriptor
bond dissociation entropy descriptor
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.
BondDissociationEntropyDescriptor
effective rotor count
A count descriptor that takes into account flexibility of rings and rotatable bonds.
EffectiveRotorCount
Conformer volume descriptor
ConformerVolumeDescriptor
Alanine count
AlanineCount
Arginine count
ArginineCount
Asparagine count
AsparagineCount
Aspartate count
AspartateCount
Cysteine count
CysteineCount
Phenylalanine count
PhenylalanineCount
Glutamate count
GlutamateCount
Glutamine count
GlutamineCount
Glycine count
GlycineCount
Isoleucine count
IsoleucineCount
Proline count
ProlineCount
Leucine count
LeucineCount
Lysine count
LysineCount
Methionine count
MethionineCount
Serine count
SerineCount
Threonine count
ThreonineCount
Tyrosine count
TyrosineCount
Valine count
ValineCount
Tryptophan count
TryptophanCount
Highest Occupied Molecular Orbital Energy
A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity.
HighestOccupiedMolecularOrbitalEnergy
Lowest Unoccupied Molecular Orbital Energy
A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity.
LowestUnoccupiedMolecularOrbitalEnergy
acidic group count
A descriptor that specifies the integer count of acidic groups in a given molecular entity.
AcidicGroupCount
basic group count
A descriptor that specifies the integer count of basic groups in a given molecular entity.
BasicGroupCount
Hybridization descriptor (VSEPR)
HybridizationDescriptor(VSEPR)
Inductive atomic hardness
InductiveAtomicHardness
TPSA (fragments)
TPSA(fragments)
VABC volume descriptor
VABCVolumeDescriptor
GenBank Protein Identifier
GenBankProteinIdentifier
GenBank Nucleotide Identifier
GenBankNucleotideIdentifier
ALogP calculated by Pipeline Pilot
ALogPCalculatedByPipelinePilot
Polar surface area descriptor calculated by Pipeline Pilot
PolarSurfaceAreaDescriptorCalculatedByPipelinePilot
Hydrogen bond acceptor count calculated by pipeline pilot
HydrogenBondAcceptorCountCalculatedByPipelinePilot
Hydrogen bond donor count calculated by pipeline pilot
HydrogenBondDonorCountCalculatedByPipelinePilot
Rotatable bond count calculated by pipeline pilot
RotatableBondCountCalculatedByPipelinePilot
Rule of five violations calculated by pipeline pilot
RuleOfFiveViolationsCalculatedByPipelinePilot
Rule of three passes calculated by pipeline pilot
RuleOfThreePassesCalculatedByPipelinePilot
Medchem friendly descriptor calculated by pipeline pilot
MedchemFriendlyDescriptorCalculatedByPipelinePilot
LogP calculated by ACD/Labs PhysChem software
LogPCalculatedByACDLabsPhysChemSoftware
ACD_LogD(pH7.4) Distribution Coefficient calculated at pH7.4
LogD calculated at pH 7.4 by ACD/Labs PhysChem software
Most acidic pKa calculated by ACD/Labs PhysChem software library
MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
Most basic pKa calculated by ACD/Labs PhysChem software library
MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
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
Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software
Molecular weight calculated by the pubchem software library
MolecularWeightCalculatedByThePubchemSoftwareLibrary
Molecular formula calculated by the pubchem software library
MolecularFormulaCalculatedByThePubchemSoftwareLibrary
Total formal charge calculated by the pubchem software library
TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
Monoisotopic mass calculated by the pubchem software library
MonoisotopicMassCalculatedByThePubchemSoftwareLibrary
Exact mass calculated by pubchem software library
ExactMassCalculatedByPubchemSoftwareLibrary
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.
Pubchem depositor-supplied molecular entity name
PubchemDepositorMinussuppliedMolecularEntityName
logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01
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
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
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
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
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
Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01.
molecular weight of the corresponding free base
The molecular weight for the free base chemical structure matching this chemical structure.
MolecularWeightOfTheCorrespondingFreeBase
molar refractivity calculated by ACD/Labs PhysChem software library version 12.01
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
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
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
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
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
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
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
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
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
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
number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01
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
Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01.
Covalent unit count generated by pubchem software library
CovalentUnitCountGeneratedByPubchemSoftwareLibrary
Defined atom stereocenter count generated by the pubchem software library
DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
Defined bond stereocenter count generated by pubchem software library
DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary
Isotope atom count generated by pubchem software library
IsotopeAtomCountGeneratedByPubchemSoftwareLibrary
Heavy atom count generated by pubchem software library
HeavyAtomCountGeneratedByPubchemSoftwareLibrary
Undefined atom stereocenter count generated by the pubchem software library
UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
Undefined bond stereocenter count generated by the pubchem software library
UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary
Canonical smiles generated by OEChem
CanonicalSmilesGeneratedByOEChem
Isomeric SMILES generated by OEChem
IsomericSMILESGeneratedByOEChem
A descriptor that specifies the integer count of aromatic cycles in a given molecular entity.
Aromatic cycle count
AromaticCycleCount
IUPAC Name generated by LexiChem
IUPACNameGeneratedByLexiChem
Hydrogen bond donor count calculated by cactvs
HydrogenBondDonorCountCalculatedByCactvs
Hydrogen bond acceptor count calculated by cactvs
HydrogenBondAcceptorCountCalculatedByCactvs
Rotatable bond count calculated by cactvs
RotatableBondCountCalculatedByCactvs
Structure complexity calculated by cactvs
StructureComplexityCalculatedByCactvs
Tautomer count calculated by cactvs
TautomerCountCalculatedByCactvs
TPSA calculated by cactvs
TPSACalculatedByCactvs
Xlogp3 calculated by the xlogp3 software
Xlogp3CalculatedByTheXlogp3Software
InChI calculated by library version 1.0.4
InChICalculatedByLibraryVersion1.0.4
InChIKey generated by software version 1.0.4
InChIKeyGeneratedBySoftwareVersion1.0.4
chemical graph
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.
ChemicalGraph
ChemSpider identifier
Database identifier used by ChemSpider.
ChemSpiderIdentifier
DrugBank identifier
Database identifier used by DrugBank.
DrugBankIdentifier
ChEBI identifier
Database identifier used by ChEBI.
ChEBIIdentifier
HMDB identifier
Database identifier used by Human Metabolome Database.
HMDBIdentifier
KEGG identifier
Database identifier used by KEGG.
KEGGIdentifier
Reactome identifier
Database identifier used by Reactome.
ReactomeIdentifier
ChEMBL identifier
Identifier used by the ChEMBL database for compounds, assays, target, etc.
ChEMBLIdentifier
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.
Structural alert count
StructuralAlertCount
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.
Weighted quantitative estimate of drug-likeness
WeightedQuantitativeEstimateOfDrugMinuslikeness
freezing point descriptor
A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions.
FreezingPointDescriptor
Henry's Law constant
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.
HenrysLawConstant
atmospheric OH rate constant
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.
AtmosphericOHRateConstant
upper explosive limit descriptor
A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature.
UpperExplosiveLimitDescriptor
lower explosive limit descriptor
A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature
LowerExplosiveLimitDescriptor
minimum explosive concentration descriptor
A physical descriptor for the minimum explosive concentration.
MinimumExplosiveConcentrationDescriptor
specific gravity descriptor
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.
SpecificGravityDescriptor
relative density descriptor
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.
RelativeDensityDescriptor
vapor density descriptor
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.
VaporDensityDescriptor
odor detection threshold descriptor
A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell.
OdorDetectionThresholdDescriptor
pH descriptor
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.
PHDescriptor
evaporation rate descriptor
A physical descriptor of the rate of evaporation of a liquid under standard conditions.
EvaporationRateDescriptor
autoignition temperature descriptor
A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition.
AutoignitionTemperatureDescriptor
soil half-life descriptor
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.
SoilHalfMinuslifeDescriptor
CAS registry number
Identifier used by the Chemical Abstracts Service database.
CASRegistryNumber
EC number
EINECS No
European Community number
A seven-digit identifier for chemical substances for regulatory purposes within the European Union.
ECNumber
EINECSNo
EuropeanCommunityNumber
A descriptor that specifies the integer count of metal atoms in a given chemical entity.
Metal atom count
MetalAtomCount
A descriptor that specifies the integer count of oxygen atoms in a given chemical entity.
Oxygen atom count
OxygenAtomCount
A molecular entity name in the ChemSpider database which has not been validated by a curator.
ChemSpider unvalidated synonym
ChemSpiderUnvalidatedSynonym
A chemical database identifier which has been validated by a curator.
Validated chemical database identifier
ValidatedChemicalDatabaseIdentifier
A ChemSpider validated synonym that has been identified as a title by the ChemSpider software.
ChemSpider title
ChemSpiderTitle
Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
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]
Energy band gap
EnergyBandGap
A descriptor describing the mass of the metal element component of a composite substance.
Metal element mass descriptor
MetalElementMassDescriptor
molecular formula calculated by ACD/Labs PhysChem software library version 12.01
Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01.
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.
Partition coefficient
PartitionCoefficient
Numeric chemical descriptor
NumericChemicalDescriptor
Textual chemical descriptor
TextualChemicalDescriptor
Chemical substance descriptor
ChemicalSubstanceDescriptor
group of an atom
Descriptor that returns the group in the periodic table of a given atom.
GroupOfAnAtom
NInChI descriptor
An InChI-like descriptor for nanomaterials.
NInChIDescriptor
TUCAN descriptor
TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding.
TUCANDescriptor
ACD/Labs index name
A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs.
ACDLabsIndexName
InChI with fixedH layer
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.
InChIWithFixedHLayer
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.
ChEBI name
ChEBIName
Drug trade name
DrugTradeName
International Non-proprietary Name, defined by the WHO.
International Non-proprietary Name
InternationalNonMinusproprietaryName
Unique Ingredient Identifier
Identifier used by the USA Food and Drug Administration.
UniqueIngredientIdentifier
LipidMaps identifier
Identifier used by the LipidMaps database, http://www.lipidmaps.org/.
LipidMapsIdentifier
National Service Center number
Identifier used by the Cancer Chemotherapy National Service Center.
NationalServiceCenterNumber
RTECS identifier
Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/).
RTECSIdentifier
European Registry of Materials identifier
Identifier used by the European Registry of Materials (https://nanocommons.github.io/identifiers/).
EuropeanRegistryOfMaterialsIdentifier
SwissLipids identifier
SwissLipidsIdentifier
MolMeDB identifier
MolMeDBIdentifier
PDB ligand identifier
PDBLigandIdentifier
PDB structure identifier
PDBStructureIdentifier
Number of rule of five violations calculated by RDKit software library version 2015_09_2
Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2
Hydrogen bond donor count calculated by RDKit software library version 2015_09_2
LogP descriptor calculated by RDKit software library version 2015_09_2
Molecular formula calculated by RDKit software library version 2015_09_2
Average molecular weight calculated by RDKit software library version 2015_09_2
Total polar surface area calculated by RDKit software library version 2015_09_2
Bond Polarizabilities
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).
BondPolarizabilities
oxidation state
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]
OxidationState
connectivity SMILES descriptor
A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information.
ConnectivitySMILESDescriptor
BCUT
Eigenvalue based descriptor noted for its utility in chemical diversity.
bond partial pi charge
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).
BondPartialPiCharge
bond partial sigma charge
Descriptor that calculates bond-sigma Partial charge of a bond.
BondPartialSigmaCharge
bond partial total charge
Descriptor that calculates bond-total Partial charge of a bond.
BondPartialTotalCharge
bond sigma electronegativity
Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond.
BondSigmaElectronegativity
bonds to Atom
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.
Descriptor based on the number of bonds on the shortest path between two atoms (topological distance).
BondsToAtom
chi chain indices
It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7.
ChiChainIndices
chi cluster indices
Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6.
ChiClusterIndices
chi path indices
Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7.
ChiPathIndices
chi path-cluster indices
Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6.
ChiPathMinusclusterIndices
gravitational index (square and cube roots)
Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index.
GravitationalIndex(squareAndCubeRoots)
acceptor field atoms (Boehm,Klebe)
Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition.
AcceptorFieldAtoms(Boehm,Klebe)
hydrogen bond acceptors (Daylight)
SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
Descriptor that calculates the number of hydrogen bond acceptors (by Daylight).
HydrogenBondAcceptors(Daylight)
acceptors or donors field atoms (Boehm,Klebe)
Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe.
AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)
donor field atoms (Boehm,Klebe)
Counts the number of donor field atoms for an amino hydrogen probe.
DonorFieldAtoms(Boehm,Klebe)
hydrogen bond donors (Daylight)
Descriptor that calculates the number of hydrogen bond donors (by Daylight).
HydrogenBondDonors(Daylight)
proton belonging to an aromatic system
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.
ProtonBelongingToAnAromaticSystem
proton belonging to a pi-system
Descriptor returns true if the protons is directly bonded to a pi system.
ProtonBelongingToAPiMinussystem
Kier Hall SMARTS
Counts the number of occurrences of the E-state fragments.
KierHallSMARTS
molecular distance edge
Evaluate molecular distance edge descriptors for C, N and O.
MolecularDistanceEdge
moments of inertia
Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.
MomentsOfInertia
partial total charge (MMFF94)
Descriptor that calculates total partial charges of an heavy atom.
PartialTotalCharge(MMFF94)
period of an atom
Descriptor that returns the period in the periodic table of an atom belonging to an atom container.
PeriodOfAnAtom
pi-contact of two atoms
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).
PiMinuscontactOfTwoAtoms
proton total partial charge
Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE).
ProtonTotalPartialCharge
RDF proton descriptor
This is a mixed descriptor: topological, geometrical and electronic descriptor.
Calculation of RDF proton descriptor.
RDFProtonDescriptor
TAE RECON descriptors for amino acid sequences
{@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}
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.
TAERECONDescriptorsForAminoAcidSequences
weighted path
The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching.
WeightedPath
WHIM
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.
Holistic descriptors described by Todeschini et al.
Moreau-Broto Autocorrelation (charge) descriptors
ATSc1 - ATSc5
The Moreau-Broto autocorrelation descriptors using partial charges.
Moreau-Broto autocorrelation (mass) descriptors
ATSm1 - ATSm5
The Moreau-Broto autocorrelation descriptors using atomic weight.
Moreau-Broto autocorrelation (polarizability) descriptors
ATSp1 - ATSp5
The Moreau-Broto autocorrelation descriptors using polarizability.
carbon types
C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3
Characterizes the carbon connectivity in terms of hybridization
CarbonTypes
carbon connectivity index (order 0)
Descriptor that calculates the carbon connectivity index (order 0).
CarbonConnectivityIndex(order0)
valence connectivity index (order 0)
Descriptor that calculates atomic valence connectivity index (order 0).
ValenceConnectivityIndex(order0)
valence carbon connectivity index (order 0)
Descriptor that calculates carbon valence connectivity index (order 0).
ValenceCarbonConnectivityIndex(order0)
carbon connectivity index (order 1)
Descriptor that calculates carbon connectivity index (order 1).
CarbonConnectivityIndex(order1)
valence connectivity index (order 1)
Descriptor that calculates atomic valence connectivity index (order 1).
ValenceConnectivityIndex(order1)
valence carbon connectivity index (order 1)
Descriptor that calculates carbon valence connectivity index (order 1).
ValenceCarbonConnectivityIndex(order1)
distance to atom
Descriptor that calculates the 3D distance between two atoms.
DistanceToAtom
effective polarizability
EffectiveAtomPolarizabilityDescriptor, effAtomPol
Descriptor that calculates the effective polarizability of a given heavy atom.
EffectivePolarizability
hybridization ratio
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.
Characterizes molecular complexity in terms of carbon hybridization states.
HybridizationRatio
Kier and Hall kappa molecular shape indices
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.
Descriptor that calculates Kier and Hall kappa molecular shape indices.
KierAndHallKappaMolecularShapeIndices
partial pi charge
Other short_name: pepe.
Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE).
PartialPiCharge
partial sigma charge
Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili.
PartialSigmaCharge
pi electronegativity
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.
Descriptor that returns the pi electronegativity for a given atom.
PiElectronegativity
Further information about the subject resource.
This property can be repeated for parallel language versions of the description.
A free-text account of the resource.
definition
The resource at the access URL may contain information about how to get the Dataset.
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.
accessURL
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'.
downloadURL
A keyword or tag describing the resource.
keyword
theme
A main category of the resource. A resource can have multiple themes.
Status: English Definition text modified by DCAT revision team, all except for Italian and Czech translations are pending.
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.
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.
Version indicator (name or identifier) of a resource.
version
Use `ddoc:curationDate` to refer to the date of curation.
The agent that curated the resource.
curator
datamodelIRI
URI of a data model describing the datum/properties of a dataset.
datamodel
Human-readable description of the datum/property.
datumDescription
Name of the datum/property.
datumName
Typically the variable name used in a program or web interface. A string without spaces.
Unit of the datum/property.
datumShape
Leave empty if scalar.
List of the dimension names if the datum/property is multi-dimensional. Leave empty if it is a scalar.
Type of the datum/property.
datumType
Use one of bool, int, float, string. For int and float the number of bits can be added. E.g. int32, float64.
datumUnit
Leave empty if dimensionless.
Use standard SI symbols.
NonCrystallineMaterial
A solid lacking a repeating, ordered atomic structure (long-range order).
AmorphousMaterial
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).
A physics-based model based on a physics equation describing the interaction between atoms.
AtomicInteractionModel
Atomistic model that models the physical movements of atoms and molecules over time by numerically solving Newton’s equations of motion.
AtomisticMolecularDynamics
A bonded atom that shares at least one electron to the atom-based entity of which is part of.
BondedAtom
A real bond between atoms is always something hybrid between covalent, metallic and ionic. In general, metallic and ionic bonds have atoms sharing electrons.
The bond types that are covered by this definition are the strong electronic bonds: covalent, metallic and ionic.
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.
Ceramic
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.
CeramicMaterial
Ceramic materials are hardened by intense heat and typically used from pottery and tiles to advanced electronics and aerospace parts.
A solid material whose particles are closely and firmly packed together, resulting in a high density, solid structure without significant internal voids or cavities.
CompactMaterial
A physics-based model based on a physics equation describing the behaviour of continuum volume.
ContinuumModel
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.
CrystallineMaterial
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.
CumulativeHypergeometricTest
A computation that provides a data output following the elaboration of some input data, using a data processing application.
DataProcessing
A physics-based model based on a physics equation describing the behaviour of electrons.
Density functional theory. Hartree-Fock.
ElectronicModel
PureSubstance
A chemical substance composed of atoms with the same number of protons in the atomic nucleus.
ElementalSubstance
Gas is a compressible fluid, a state of matter that has no fixed shape and no fixed volume.
Gas
A chemical compound that is not organic.
InorganicCompound
A standalone atom with an unbalanced number of electrons with respect to its atomic number.
IonAtom
A liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a (nearly) constant volume independent of pressure.
Liquid
ManufacturedMaterial
MaterialByForceResponse
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.
MesoscopicModel
Inorganic substance, consisting of one or more metallic elements.
MetallicMaterial
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.
A continuum substance made up of two or more different substances which are physically (not chemically) combined.
Mixture
A Material occurring in nature, without the need of human intervention.
NaturalMaterial
A chemical compound containing carbon atoms.
OrganicCompound
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.
An 'equation' that stands for a 'physical_law' by mathematically defining the relations between physics_quantities.
The Newton's equation of motion. The Schrödinger equation. The Navier-Stokes equation.
PhysicsEquation
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.
Plasma
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.
PolymericMaterial
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.
A powder is a granular material composed of many very fine dry solid particles that may flow freely when shaken or tilted.
Powder
A model that not only resembles the object, but also can express some of the object's functions.
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.
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...).
Replica
A physics based model that manipulates atomic structures.
StructureManipulationModel
Identifies the most plausible explanation for incomplete observations. Analogical Reasoning
AbductiveReasoningModel
Acidification Impact Category
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.
AcidificationImpactCategory
This is a LCA impact category.
Acute Toxicity Assessment
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).
AcuteToxicityAssessment
A supervised ensemble learning algorithm primarily used for classification and, less commonly, regression tasks.
Adaboost
A designed material tailored to simultaneously meet two or more pre-defined criteria.
AdvancedMaterial
Ambient Air Quality Assessment
Assessing the concentration of air pollutants in ambient air.
AmbientAirQualityAssessment
Solves new problems by drawing parallels to known scenarios.
AnalogicalReasoningModel
Aquatic Toxicity Freshwater
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".
AquaticToxicityFreshwater
Aquatic Toxicity Marine
Assessment of effects of a chemical on organisms living in the marine environment.
AquaticToxicityMarine
Neural networks designed to compress input data into a lower-dimensional bottleneck layer and then reconstruct it, effectively learning efficient, non-linear representations.
Autoencoder
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.
BehaviorModel
Unlike LLMs that process text, LBMs focus on "what people do," utilizing reinforcement learning to adapt to dynamic environments.
Bioaccumulation Assessment
Assessing the bioaccumulation potential of a chemical.
BioaccumulationAssessment
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
Material designed to be biocompatible for implantation in the body, such as artificial joints or tissue scaffolds.
BiocompatibleMaterial
Biodegradability Assessment
Assessing the biodegradability of a chemical or material.
BiodegradabilityAssessment
Biodiversity Assessment
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).
BiodiversityAssessment
A symbolic data representing a boolean number.
BooleanData
Bulk Modulus Assessment
Assessment of bulk modulus of materials.
BulkModulusAssessment
A data representing a 8-bit integer number.
ByteData
Carcinogenicity Assessment
Test(s) carried out over a sufficient time to detect any possible carcinogenic effect of a test substance.
CarcinogenicityAssessment
Carcinogenicity is the ability of chemical, physical, or biological agents, to induce or promote malignant neoplasms, and thus cancer.
An unsupervised learning model that automatically groups unlabeled data into clusters based on similarities in their features.
Clustering
A widely used recommender system model that primarily operates by leveraging similarities between users and items based on past interactions (like ratings or purchases).
CollaborativeFiltering
A software that performs a computation.
Gromacs is a computational tool that solves Newton's equations of motion.
ComputationalTool
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.
ContentExtraction
A type of deep learning based on feedforward neural network that learns features via filter (or kernel) optimization.
ConvolutionNeuralNetwork
A symbolic data representing date. Format: YYYY-MM-DD (followed by an optional time zone offset, e.g. +01:00 for Central Europe).
DateData
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).
DateTimeData
A non-parametric, supervised learning algorithm used for both classification and regression tasks.
DecisionTree
Foundational deep learning model that approximate complex functions by mapping inputs to outputs through multiple, unidirectional hidden layers.
DeepFeedForwardNetwork
Density Assessment
Assessment of density of chemicals and materials.
DensityAssessment
Developmental Neurotoxicity Assessment
Assessments that allows detection of substance-induced changes in the structural or functional integrity of the nervous system of a developing organism.
DevelopmentalNeurotoxicityAssessment
A symbolic data representing a 64-bit floating point numbers incl. ±Inf, ±0, NaN.
DoubleData
A reinforced learning model for solving complex problems by breaking them down into smaller, simpler subproblems and storing the results to avoid redundant calculations.
DynamicProgramming
Economic Dimension
The dimension of economic impact in the context of SSbD assessments.
EconomicDimension
A material for electronic applications, like silicon used in computer chips, solar cells, and circuits.
ElectronicMaterial
Endocrine Toxicity Assessment
Assessing effects on chemicals on the hormone systems in humans leading to reproductive, developmental, or metabolic adverse effect.
EndocrineToxicityAssessment
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.
A material for energy applications, including energy generation, storage, and conversion, such as batteries, supercapacitors, and fuel cells.
EnergyMaterial
The dimension of environmental impact in the context of SSbD assessments.
EnvironmentalDimension
Environmental Externalities Assessment
Assessment of environmental externalities.
EnvironmentalExternalitiesAssessment
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.
AI system that contains manually inputted rules and data to copy human decision-making abilities.
ExpertSystem
Exposure Assessment Human Health
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.
ExposureAssessmentHumanHealth
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.
ExtraTreesClassifier
Fair Renumeration
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.
FairRenumerationAssessment
Flammability Assessment
Assessment of flammability of chemicals and materials.
FlammabilityAssessment
A symbolic data representing a 32-bit floating point numbers incl. ±Inf, ±0, NaN.
FloatData
Fossil Fuel Energy Consumption Assessment
Assessing the non-renewable energy consumption during the life cycle of chemicals and materials.
FossilFuelEnergyConsumptionAssessment
Freshwater Aquatic Ecotoxicity Impact Category
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.
FreshwaterAquaticEcotoxicityImpactCategory
Freshwater Eutrophication Impact Category
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.
FreshwaterEutrophicationImpactCategory
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.
GenerativeAdversarialNetwork
Genotoxicity Assessment
Tests which assesses whether a chemical or substance is genotoxic.
GenotoxicityAssessment
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
Glass Transition Temperature Assessment
Assessment of glass transition temperature of materials.
GlassTransitionTemperatureAssessment
Global Warming Potential (GWP 100) Impact Category
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.
GlobalWarmingPotenial100
GraphBasedAlgorithm
A semi-superviced machine learning paradigm that analyzes data structured as nodes and edges, exploiting topological relationships rather than treating data points as independent.
GraphBasedLearningModel
Deep learning model designed to analyze data represented as graphs with nodes (entities) and edges (relationships).
GraphNeuralNetwork
HHRA Air Pollution
Assessment of human health risks from air pollutants.
HHRAAirPollution
HHRA Chemical Substances
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.
HHRAChemicalSubstances
HHRA Indoor Air Pollution
Assessment of human health risks from indoor air pollutants.
HHRAIndoorAirPollution
HHRA Soil Pollution
Assessment of human health risks from pollutants in soil.
HHRASoilPollution
HHRA Water Pollution
Assessment of human health risks from pollutants in water.
HHRAWaterPollution
Hazard Characterisation Environment
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.
HazardCharacterisationEnvironment
Can also be labelled as dose-response assessment.
Hazard Characterisation Human Health
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.
HazardCharacterisationHumanHealth
Qualitative and, wherever possible, quantitative description of the nature of the hazard associated the with the agent of concern.
Hazard Identification Environment
Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on organisms in the environment
HazardIdentificationEnvironment
Hepatotoxicity Assessment
Tests which assess liver injury caused by chemicals or substances.
HepatotoxicityAssessment
HeuristicMethod
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.
HeuristicLearningModel
Human Carcinogenic Toxicity Impact Category
Evaluating cancer risks caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil).
HumanToxicityCancerImpactCategory
Human Noncarcinogenic Toxicity Impact Category
Evaluating the adverse health effects on human, excluding cancer, caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil).
HumanToxicityNonCancerImpactCategory
A core computer vision task that assigns a predefined label or category to an entire image based on its visual content.
ImageClassification
Computer vision algorithm for partitioning a digital image into distinct, meaningful regions at the pixel level to identify object boundaries and simplify image analysis.
ImageSegmentation
Immunotoxicity Assessment
Assessing the adverse effects of chemicals or substances on the immune system, causing immunosuppression, autoimmunity, hypersensitivity, or immunomodulation.
ImmunotoxicityAssessment
Irritation and Corrosion
Assessing irritation and corrosive effects, i.e., surface-destructive effect on contact of chemicals on the skin, in the eyes or in respiratory system.
IrritationAndCorrosion
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
LLM
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.
LargeLanguageModel
A dimensionality reduction model used in classification tasks to find a feature subspace that maximizes class separability.
LinearDiscriminantAnalysis
DeductiveReasoning
A AI system based on generic rules of the reasoning behind different cases of problem-solving.
If A=B and B=C, then A=C
Logic
A fundamental supervised machine learning algorithm used for classification, predicting the probability of a categorical dependent variable.
LogisticRegressionModel
A semi-supervised model where the decision boundary between classes is placed in a low-density region of the data distribution.
LowDensitySeparationModel
A natural language understanding model that enables machine translation to move beyond word-for-word substitution by analyzing intent, context, and semantic meaning.
MachineTranslation
A molecule with a specific weight larger than 5000 dalton.
MacroMolecule
A material for magnetic applications, like for data storage, motors, and transformers (e.g., iron, ferrite).
MagneticMaterial
Marine Aquatic Ecotoxicity Impact Category
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.
MarineAquaticEcotoxicityImpactCategory
Marine Eutrophication Impact Category
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.
MarineEutrophicationImpactCategory
A process that has material as input and output.
MaterialProcess
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.
Measurement
MicroMolecule
A molecule with a specific weight smaller than 1000 dalton.
SmallMolecule
MonteCarloMethod
A model-free reinforcement learning model that estimates value functions by averaging total returns from complete episodes of experience.
MonteCarloLearningModel
Mutagenicity Assessment
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).
MutagenicityAssessment
A family of supervised learning algorithms used for classification problems, such as spam detection and sentiment analysis.
NaiveBayes
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.
NanoComposite
A material with all dimensions in the range of 1-100 nm.
NanoParticle
Nanoparticles are often considered to be 0-dimensional nanomaterials.
A material with one dimension in the range of 1-100 nm.
NanoPlate
Nanoplates are often considered to be 2-dimensional nanomaterials.
A solid nanofiber.
NanoRod
A hollow nanofiber.
NanoTube
A natural language understandig model that automatically assigns predefined categories, tags, or labels to unstructured text.
NaturalLanguageClassification
Neurotoxicity Assessment
Assessing the adverse effects of chemicals or substances on the structure and function of the nervous system.
NeurotoxicityAssessment
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.
Non-genotoxic Carcinogenicity Assessment
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.
NonGenotoxicCarcinogenicityAssessment
A computer vision model that combines image classification and localization to identify, label, and locate multiple objects within images or videos.
ObjectDetection
Occupational Non-fatal Injuries Rate
OccupationalNonfatalInjuriesRate
A material for optical applications. Designed for specific interactions with light, such as fiber optics, lasers, or transparent coatings.
OpticalMaterial
Oxidising Properties Assessment
Assessment of oxidising properties of chemicals.
OxidisingPropertiesAssessment
An object that participates to a process.
A student during an examination. The student exists both before and after the examination.
Participant
Mereologically participation means that the object is a spatial part of the process.
Photochemical ozone formation Impact Category
This measures the potential of emissions like volatile organic compounds (VOCs) to form ground-level ozone, impacting human health and vegetation.
PhotochemicalOzoneFormationImpactCategory
Planning
System for intelligent planning and scheduling of tasks.
PlanningModel
Poisson's Ratio Assessment
Assessment of Poisson's ratio of materials.
PoissonsRatioAssessment
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.
Prenatal Developmental Toxicity Assessment
Evaluation of potential adverse effects of prenatal exposure to substances on both the pregnant female and the developing organism.
PrenatalDevelopmentalToxicityAssessment
linear feature extraction model that transforms data into a new set of variables (principal components) that maximize variance.
PrincipalComponentAnalysis
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.
InductiveReasoning
AI system based on the probabilistic relationships between variables based on mathematical models.
ProbabilityModel
Generalizes from specific observations, identifying patterns to predict outcomes (probabilistic).
A software that identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts).
Profiler
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.
A large molecule made of long chains of amino acids.
Protein
A software implementing a QSAR model.
QSARSoftware
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.
QuestionAnswering
Neural network designed for sequential or time-series data, featuring feedback connections that allow information to persist.
RecurrentNeuralNetwork
xxx
ReliabilityDocument
Renal Toxicity Assessment
Assessing adverse effects on kidney from exposure to chemicals or substances.
RenalToxicityAssessment
Renewable Energy Consumption Assessment
Assessing the renewable energy consumption during the life cycle of chemicals and materials.
RenewableEnergyConsumptionAssessment
Reproductive Toxicity Assessment
Assessing if a chemical or substance interferes with reproductive function, including fertility, and development of the foetus and embryo.
ReproductiveToxicityAssessment
Reproductive toxicity includes adverse effects on sexual function and fertility in adult males and females as well as developmental toxicity in the offspring.
Fossil Fuel Resource Scarcity
Measuring the depletion of finite, non-renewable hydrocarbon resources (coal, oil, natural gas).
ResourceAssessmentFossilFuel
Land Use
Assessing the changes in soil quality due to change in land use.
ResourceAssessmentLand
Minerals Resource Assessment
Assessing surplus ore potential.
ResourceAssessmentMinerals
Water Resource Assessment
Quantification of the reduction in freshwater availability and assessing impact of water stress on human health.
ResourceAssessmentWater
SSbD Assessment
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
SSbDAssessment
Sediment Toxicity
Assessment of effects of pollutants present in sediments on benthic aquatic organisms.
SedimentToxicity
A semi-supervised machine learning model that improves model performance by iteratively labeling unlabeled data.
SelfTrainingModel
Class of neural network architectures containing two or more identical subnetworks with shared weights.
SiameseNeuralNetwork
Skin and Respiratory Sensitisation
Assessing skin and respiratory sensitisation
SkinAndRespiratorySensitisation
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
The dimension of social impact in the context of SSbD assessments.
SocialDimension
Social Externalities Assessment
Assessment of social externalities.
SocialExternalitiesAssessment
Social externalities are the unintended social consequences of economic activities, the hidden costs and benefits that are not reflected in market prices.
Soil Quality Assessment
Assessing the concentration of pollutants in soil.
SoilQualityAssessment
A regression model of fitting regression models in which the choice of predictive variables is carried out by an automatic procedure.
StepwiseRegressionModel
Stratospheric Ozone Layer Depletion Impact Category
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.
StratosphericOzoneLayerDepletionImpactCategory
A material Designed to bear loads and provide mechanical strength, stiffness, and durability (e.g., steel for bridges, concrete for buildings, aerospace alloys).
StructuralMaterial
SVM
Supervised machine learning algorithms used for classification, regression, and outlier detection.
SupportVectorMachine
t-SNE
A non-linear dimensionality reduction model excellent for visualizing high-dimensional data in 2D or 3D.
TDistributedStochasticNeighborEmbedding
A computer vision model for automatically identifying objects in a video and interpreting them as a set of trajectories with high accuracy.
TargetTracking
Terrestrial Eutrophication Impact Category
Terrestrial Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in soils.
TerrestrialEutrophicationImpactCategory
Terrestrial Toxicity
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).
TerrestrialToxicity
A symbolic data representing time. Format: hh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe).
TimeData
A descriptor for a substance to cause harmful health effects.
Toxicity
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.
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.
Water Quality Assessment
Assessing the concentration of water pollutants in water.
WaterQualityAssessment
Working Hours
Assessing whether employees and workers are working as per the laws.
WorkingHoursAssessment
An optimized machine learning algorithm that uses an ensemble of decision trees within a gradient boosting framework to predict continuous numerical values.
XGBoostRegressor
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.
Young's Modulus Assessment
Assessment of Young's modulus of materials.
YoungsModulusAssessment
Choose one of subclasses of ssbd:Matter.
Relates an entity to a chemical class that the entity is relevant for.
chemicalClass
Relates a resource to a page or document documenting this resource.
documentation
The relation between two indeviduals representing the same entity.
The main purpose of this relation is to locically define hasProperPart.
equalsTo
Whether the software has an API.
hasAPI
Relates a dataset to its datum.
hasDatum
Whether the software has a GUI.
hasGUI
hasSpatioTemporalPart
The part is connected with the rest item or members with both hasNext (or its inverse) and hasContact relations.
hasJunctionPart
Connects a property to its unit.
hasUnit
`ssbd:hasMeasurementUnit` is intended to refer to a unit in an existing unit ontology, like QUDT or EMMO.
hasSoftwareAgent
Relates a computation to the software used to perform the computation.
hasSoftware
A proper part of a whole, whose parts always cover the full temporal extension of the whole within a spatial interval.
hasSpatialPart
The part is connected with the rest item or members with hasContact relations only (no hasNext).
The relation between a process and one of its process parts.
hasSubProcess
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.
hasTemporalPart
A temporal part of an item cannot both cause and be caused by any other proper part of the item.
The input is within the valid domain.
inDomain
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.
SSbD Core Ontology
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 Core Ontology ([DCAT](https://www.w3.org/TR/vocab-dcat-3/), [PROV-O](https://www.w3.org/TR/prov-o/), etc). * [matter](https://ssbd-ontology.github.io/core/widoco-matter/index-en.html): Taxonomy for (advanced) materials and chemicals * [models](https://ssbd-ontology.github.io/core/widoco-models/index-en.html): Taxonomy for models. The root of the SSbD Core Ontology is shown below. More information can be found in the [background](https://ssbd-ontology.github.io/core/docs/background.html) section.
Connects a sign (e.g. a property) to an interpreter.
isInterpretedBy
isSoftwareSubmoduleOf
A parthood relation that relates a submodule of a software to the software.
isSubmoduleOf
The relation between two individuals that does not share any parts.
nonOverlaps
The input is outside the valid doamin.
outOfDomain
hasUnintentionalAgent
Relates an activity to an unintentional agent that drives the process.
performedWith
Direct relation that relates a software to the most resent earlier release of the software.
priorRelease
Useful for tracking the provenance of software releases.
Should be one of: ssbd:tierlevel1 (ideation/design), ssbd:tierlevel2 (lab phase/development), ssbd:tierlevel3 (up-scaling/production)
Relate an entity to an SSbD tier level.
tierLevel
ideation/design
lab phase/development
up-scaling/production
The applicability of the given input is undefined.
undefined
Indirect relation that relates the output entity of an activity to its input entity.
wasDerivedBy
License Document
A legal document giving official permission to do something with a resource.
molar refractivity
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.
MolarRefractivity
canonical SMILES descriptor
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.
CanonicalSMILESDescriptor
S stereochemical descriptor
SStereochemicalDescriptor
positional descriptor
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.
PositionalDescriptor
- stereochemical descriptor
MinusStereochemicalDescriptor
L stereochemical descriptor
LStereochemicalDescriptor
aromaticity descriptor
An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity.
AromaticityDescriptor
file
melt mass flow rate
File
MeltMassFlowRate
InChIKey
hybridization descriptor
A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity.
HybridizationDescriptor
systematic name
A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity.
SystematicName
IUPAC name
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).
IUPACName
PubChem compound identifier (CID)
PubChemCompoundIdentifier(CID)
Topological surface area descriptor
TopologicalSurfaceAreaDescriptor
Topological polar surface area descriptor
TopologicalPolarSurfaceAreaDescriptor
TPSA
sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2
Collection of 3D coordinates
CollectionOf3DCoordinates
XLogP descriptor
XLogP
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.
XLogPDescriptor
tautomer count
a count descriptor that denotes the number of tautomers.
TautomerCount
Defined atom stereocenter count
DefinedAtomStereocenterCount
Undefined atom stereocenter count
UndefinedAtomStereocenterCount
Defined bond stereocenter count
DefinedBondStereocenterCount
Undefined bond stereocenter count
UndefinedBondStereocenterCount
exact mass descriptor
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.
ExactMassDescriptor
size of largest chain
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.
SizeOfLargestChain
refractive index descriptor
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]
RefractiveIndexDescriptor
Boiling point descriptor
The boiling point descriptor indicates the temperature at which a chemical substance undergoes a state transition from liquid to gas, at standard conditions.
BoilingPointDescriptor
total formal charge descriptor
A charge descriptor that gives the total charge for a molecule
TotalFormalChargeDescriptor
covalent unit count
histidine count
The number of covalent units (molecule / ion) in a chemical structure
CovalentUnitCount
HistidineCount
ALogP descriptor
ALogP
The ALogP descriptor described by Ghose and Crippen in 1986 and 1987.
ALogPDescriptor
heavy atom count
The number of non-hydrogen atoms
HeavyAtomCount
isotope atom count
The sum of all atoms enriched with respect to a particular atom isotope
IsotopeAtomCount
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
Rule of three passes descriptor
RuleOfThreePassesDescriptor
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
Medchem friendly descriptor
MedchemFriendlyDescriptor
Molecular Species is a description of the predominant form of the molecule at pH7.4.
Molecular species at pH 7.4 descriptor
MolecularSpeciesAtPH7.4Descriptor
A descriptor that specifies the integer count of cycles in a given molecular entity.
Cycle count
CycleCount
molar volume descriptor
A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure.
MolarVolumeDescriptor
density descriptor
A descriptor of the density of a given substance at a given temperature and pressure.
DensityDescriptor
flash point descriptor
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.
FlashPointDescriptor
enthalpy of vaporization descriptor
A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure.
EnthalpyOfVaporizationDescriptor
vapour pressure descriptor
A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure.
VapourPressureDescriptor
surface tension descriptor
A descriptor of the disposition of a portion of liquid to resist a force.
SurfaceTensionDescriptor
A preferred name in ChemSpider by virtue of having been validated by a curator.
ChemSpider validated synonym
ChemSpiderValidatedSynonym
absolute configuration stereochemical descriptor
The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S.
AbsoluteConfigurationStereochemicalDescriptor
gravitational index
Descriptor characterizing the mass distribution of the molecule.
GravitationalIndex
A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven .
An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity.
Attribution is the ascribing of an entity to an agent.
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.
A data model describing the datum/properties of a dataset.
DataModel
AnalogicalIcon
A model that represents the internal logical structure of the object.
A physics equation is replicating the mechanisms internal to the object.
Electrical diagram is diagrammatic and resemblance
MODA and CHADA are diagrammatic representation of a simulation or a characterisation workflow.
AnalogicalModel
A model that focus on HOW the object works.
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).
Composite
A material that contains two or more constituent materials.
CompositeMaterial
A mathematical model based on observed data, measurements, or experimental results.
DataBasedModel
DataProcessingApplication
A software program aimed for data processing.
DataProcessingSoftware
FunctionalIcon
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.
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).
FunctionalModel
A model that focusing WHAT the object does.
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.
GenerativeArtificialIntelligenceModel
An AI model that can generate new content, like text, images or code.
Chatbots
GenerativeAIModel
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.
GranularMaterial
An agent that is driven by the intention to reach a defined objective in driving a process.
IntentionalAgent
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
Intentionality will, as of today, normally apply to humans or decision systems designed by humans aimed for reaching a defined objective.
MaterialBySize
A matter that is not a particulate matter and that does not fullfill the criteria of being a continuum substance.
nanoparticle, quantum dot, carbon nanotupe
MesoscopicSubstance
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.
A standalone atom that has no net charge.
NeutralAtom
Phase
A matter object throughout which all physical properties of a material are essentially uniform.
PhaseOfMatter
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.
An entity made of two or more bonded atoms.
PolyAtomicEntity
ResemblanceIcon
A model that mimics the spatial or temporal shape of the object.
A geographical map that imitates the shape of the landscape and its properties at a specific historical time.
ResemblanceModel
A model that focus on WHERE/WHEN the object is, in the sense of spatial or temporal shape.
The subclass of model inspired by Peirceian category a) the image, which depends on a simple quality (e.g. picture).
A mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population).
StatisticalModel
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.
StatisticalTest
An agent that is driven by the law of physics rather than the intention to reach a defined objective.
A catalyst.
UnintentionalAgent
A prediction learning meta-algorithm designed to improve the stability and accuracy of predictive models, specifically by reducing variance and helping to avoid overfitting.
Bagging
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".
Boosting
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.
Encoded data made of more than one datum.
Dataset
Economic Sustainability Assessment
Assessment of economic sustainability aspects of chemicals and materials during production, transport, use, and disposal.
EconomicSustainabilityAssessment
The superclass of all SSbD Assessments within the economic sustainability dimension.
Economic Sustainability Dimension
The dimension of economic sustainability within the SSbD framework.
EconomicSustainabilityDimension
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.
EnsembleLearningModel
Environmental Sustainability Dimension
The dimension of environmental sustainability within the SSbD framework of chemicals and materials.
EnvironmentalSustainabilityDimension
Functionality Dimension
The dimension of functionality in the context of SSbD assessments.
FunctionalityDimension
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
Hazard Assessment Environment
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.
HazardAssessmentEnvironment
Luciano Floridi, Information - A Very Short Introduction, Oxford University Press (2010) ISBN: 9780199551378
Data with meaning (semiotic sign).
Information
A data representing a 32-bit integer number.
IntData
A data representing an arbritrary sized integer number.
IntegerData
The agent that connects the sign to an entity in a semiotic (meaning-making) process.
A person (interpreter) that measures the length (sign) of an pencil (object).
Interpreter
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.
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.
KnowledgeRepresentation
A data representing a 64-bit integer number.
LongData
Generative AI based on the transformer architecture.
ModernGenerativeAIModel
A material with at least one physically or chemically distinct region with at least one dimension in the range of 1-100 nm.
NanoStructuredMaterial
Nanostructured materials are considered to be 3-dimensional nanomaterials.
A subfield of natural language processing (NLP) that automatically converts structured data or input into human-like written or spoken text.
NaturalLanguageGeneration
Occupational Health and Safety assessment
Assessment of occupational, health and safety of workers engaged in production and transportation of chemicals and materials.
OccupationalHealthandSafetyAssessment
Physical Properties Assessment
Assessment of physical properties of chemicals and materials.
PhysicalPropertiesAssessment
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.
QSARModel
The aim of a QSAR model is typically to reduce time, monetary cost and needed animal testing.
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.
A prediction learning model for classification and regression that builds multiple decision trees during training.
RandomForest
Recommendation
A information filtering system using supervised learning to suggest items most relevant to a particular user.
RemommenderSystem
Safe Working Conditions Assessment
Assessing safety performance in manufacturing facilities using various Key Performance Indicators, such as Lost Time Injury Frequency Rate (LTIFR), near-miss reporting rates.
SafeWorkingConditionsAssessment
Safety Dimension
Assessing hazards, exposure, and risks from chemicals and materials throughout their life cycle within the SSbD framework.
The dimension of safety in the context of SSbD assessments.
SafetyDimension
A data representing a 16-bit integer number.
ShortData
Social Sustainability Dimension
The dimension of social sustainability within the SSbD framework for chemicals and materials.
SocialSustainabilityDimension
Sustainability Dimension
The dimension of sustainability in the context of SSbD assessments of chemicals and materials.
SustainabilityDimension
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
Natural language subfield that focuses on automatically producing human-like, coherent, and contextually relevant text or speech from structured or unstructured data.
TextGeneration
Thermal Properties Assessment
Assessment of thermal properties of chemicals and materials.
ThermalPropertiesAssessment
Deep-learning architecture introduced by Google in 2017 that power modern generative AI like ChatGPT and Gemini.
TransformerAI
A type of machine learning that analyzes and clusters unlabeled datasets to discover hidden patterns, structures, or relationships without human intervention.
UnsupervicedLearningModel
Relates an agent to an entity via an activity that both the agent and entity participates to.
attributed
The activity is through overlapped by the agent and overcrossed by the entity.
There may or may not be a causal interaction between the agent and entity.
The root of all causal SSbD relations.
causal
Causality is the fundamental concept describing how entities affect each other.
Relates a data individual to its literal value.
hasDataValue
Relates an activity to an entity that is input to the activity.
hasInput
The activity A proper overlaps the entity E, where the non-overlapping part of E causes A.
Relates an activity to an entity that is the output of the activity.
hasOutput
The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A.
The relation between a process and an object participating to it, i.e. that is relevant to the process itself.
hasParticipant
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.
Connects a description to an entity.
isDescriptionOf
hasIntentionalAgent
Relates an activity to an intentional agent that drives the process.
performedBy
A one-directional relation between an activity that affects the subject activity.
wasInformedBy
RS stereochemical descriptor
RSStereochemicalDescriptor
stereochemical descriptor
A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity.
StereochemicalDescriptor
isomeric SMILES descriptor
an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.
IsomericSMILESDescriptor
preferred name
A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity.
PreferredName
+/- stereochemical descriptor
PlusMinusStereochemicalDescriptor
DL stereochemical descriptor
DLStereochemicalDescriptor
QSAR descriptor
NOTE: QSAR descriptors are often just called 'chemical descriptor' or 'molecular descriptor' in the cheminformatics community.
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.
QSARDescriptor
Cis-trans stereochemical descriptor
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]
CisMinustransStereochemicalDescriptor
InChI descriptor
An InChI descriptor is a structure descriptor which conforms to the InChI format specification.
InChIDescriptor
Petitjean Shape Index
petitjeanShapeIndex
A measure of the anisotropy in a molecule
PetitjeanShapeIndex
A descriptor characterizing the ratio of the length to the breadth of a given entity.
Ratio of length to breadth descriptor
RatioOfLengthToBreadthDescriptor
Equilibrium constant
EquilibriumConstant
pKa
the logarithmic measure of the acid dissociation constant (Ka)
PKa
Stereocenter count
StereocenterCount
Atom stereocenter count
AtomStereocenterCount
monoisotopic mass descriptor
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.
MonoisotopicMassDescriptor
complexity descriptor
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 .
ComplexityDescriptor
charge density descriptor
A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity.
ChargeDensityDescriptor
bond count
A descriptor that specifies the integer count of bonds in a given molecular entity.
BondCount
volume descriptor
A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity.
VolumeDescriptor
PubChem Identifier
PubChemIdentifier
octanol-water distribution coefficient calculated at a given pH.
LogD descriptor
LogDDescriptor
organic carbon adsorption descriptor
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.
OrganicCarbonAdsorptionDescriptor
bioconcentration factor descriptor
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.
BioconcentrationFactorDescriptor
scope note
A note that helps to clarify the meaning and/or the use of a concept.
scopeNote
Any substance engineered or created by humans, often to mimic or improve upon natural materials.
ArtificialMaterial
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.
A chemical substance composed of many identical molecules (or molecular entities) composed of atoms from more than one element held together by chemical bonds.
ChemicalCompound
MaterialByClassicalMaterialsScience
MaterialByCompactness
MaterialByOrigin
MaterialByStructure
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.
NanoMaterial
The above definition comes from ISO 80004-1:2023.
An AI model that understands and generates human language.
NaturalLanguageProcessingModel
CEN Workshop Agreement, CWA 17284 Materials modelling - terminology, classification and metadata
A mathematical model based on a fundamental physics theory which defines the relations between physics quantities of an entity.
PhysicsBasedModel
A continuum characterized by structural rigidity and resistance to changes of shape or volume, that retains its shape and density when not confined.
Solid
An atom that does not share electrons with other atoms.
StandaloneAtom
A superclass made as the disjoint union of all the form under which matter can exist.
StateOfMatter
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.
NeuralNetwork
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.
Neural networks learn by adjusting connection weights via training, with deep networks employing multiple layers for high-level abstraction.
ArtificialNeuralNetwork
A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language).
Copmutation
Computation
Datum is the building block of datasets.
A self-consistent encoded data entity.
Datum
A collection of properties that depicts an object.
Description
A description is not atomic in the sense that it is made of more than one property.
Energy Consumption Assessment
Assessing the energy consumption during the life cycle of chemicals and materials.
EnergyConsumptionAssessment
Externalities Assessment
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
ExternalitiesAssessment
Hazard Assessment Human Health
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.
HazardAssessmentHumanHealth
Intrinsic Chemical Hazard Assessment
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.
IntrinsicChemicalHazardAssessment
A material with two dimensions in the range of 1-100 nm.
NanoFiber
Nanofibers are often considered to be 1-dimensional nanomaterials.
KnowledgeBasedInferenceEngine
AI model that interact with the external world and process sensory information.
PerceptionModel
A supervised learning model used to predict continuous, numerical output values based on labeled training data.
RegressionModel
Social Sustainability Assessment
Assessment of social sustainability aspects of chemicals and materials during production, transport, use, and disposal.
SocialSustainabilityAssessment
The superclass of all SSbD Assessments within the social sustainability dimension.
Worker Social Responsibility
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.
Connects a thing to a description (i.e. collection of properties) of the thing.
hasDescription
Relates a software to the model it implements.
implementsModel
Semiotically a software can be seen as an executable sign that stands for the model it implements.
A one-directional relation between an entity that affects the subject.
isAfter
Connects a property to an entity.
isPropertyOf
Indirect relation that relates the output of an activity to its input.
processedFrom
Any molecular entity consisting of more than one atom.
Polyatomic entity
PolyatomicEntity
molecular formula
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.
MolecularFormula
dimensional extent descriptor
A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity.
DimensionalExtentDescriptor
Mass descriptor
MassDescriptor
The mass of a molecule calculated according to some assumption about the isotopic identity of the atoms constituting it.
Molecular mass descriptor
MolecularMassDescriptor
charge descriptor
A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity.
ChargeDescriptor
formation energy descriptor
A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity.
FormationEnergyDescriptor
solvation energy descriptor
A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent.
SolvationEnergyDescriptor
dissociation energy descriptor
A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity.
DissociationEnergyDescriptor
Bond stereocenter count
BondStereocenterCount
rotatable bond count
RotatableBondsCount
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.
RotatableBondCount
Polar surface area descriptor
PolarSurfaceAreaDescriptor
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
Rule of five violations descriptor
RuleOfFiveViolationsDescriptor
relative configuration stereochemical descriptor
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.
RelativeConfigurationStereochemicalDescriptor
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.
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).
Distribution
ArtificialIntelligence
A machine-based system that perceives its environment, pursues goals, adapts to feedback/change and provides information/takes action.
ArtificialIntelligenceModel
ChemicalElement
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.
Atom
An 'atom' is a 'nucleus' surrounded by an 'electron_cloud', i.e. a quantum system made of one or more bounded electrons.
A physics-based model based on a physics equation describing the behaviour of atoms.
AtomisticModel
The union of ChemicalSubstance and MolecularEntity.
ChemicalEntity
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).
Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of.
ChemicalSubstance
A chemical substance is always composed of more than one molecular entity. It lays in the continuum or mesoscopic domain.
Solid or liquid matter.
CondensedMatter
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.
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
ContinuumSubstance
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.
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.
A continuum is the bearer of properties that are generated by the interactions of parts such as viscosity and thermal or electrical conductivity.
A continuum that has no fixed shape and yields easily to external pressure.
Gas, liquid, plasma,
Fluid
An atom-based state defined by an exact number of e-bonded atomic species and an electron cloud made of the shared electrons.
H₂0, C₆H₁₂O₆, CH₄
Molecule
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.
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).
The process of evaluating the quality, performance, impact or other properties of a substance, product, or process.
Assessment
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.
DomainOfApplicabilityStatus
It should take one of the following values: ssbd:undefined; ssbd:outOfDomain; ssbd:inDomain.
Functionality Assessment
Assessment of functionality of chemicals and materials.
The superclass of all SSbD Assessments within the dimenstion functionality.
FunctionalityAssessment
The superclass of all SSbD Assessments within the functionality dimension.
Descriptor
EndPoint
A property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions.
For a computation is an indicator a specific property/datum that is provided in the output.
Indicator
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/
An entity that possess mass and occupies volume.
Matter
From the definition it follows that matter is an object with fermionic parts.
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.
Mechanical Properties Assessment
Assessment of mechanical properties of chemicals and materials.
Assessment of mechanical properties of materials.
MechanicalPropertiesAssessment
Material with any external dimension in the nanoscale, i.e. in the range of 1-100 nm.
NanoObject
A symbolic data representing a numerical value.
NumericalData
Continuant
Endurant
An entity that has a temporal extension.
Object
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
Object is the class of all individuals who's temporal parts are of the same type as the whole.
ReinforcementLearning
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.
ReinforcedLearningModel
A machine learning paradigm that trains models using a small amount of labeled data combined with a large volume of unlabeled data.
SemiSupervicedLearningModel
Sustainability Assessment
Assessments that include some aspect of sustainability within SSbD.
SustainabilityAssessment
The superclass of all SSbD Assessments within sustainability dimension.
The relation between two individuals representing entities that share at least one of their parts.
overlaps
The root of SSbD parthood relations.
parthood
The SSbD parthood relations adhere to Atomistic General Extensional Mereology (AGEM).
Relation an entity to an activity that it interacts with.
participatesTo
The entity through overlaps the activity.
The base of all semiotic relations.
semiotical
Semiotic relations can be seen as shortcuts that replaces a series of complex causal relations with a single relation.
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').
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).
Relates an activity to an entity that it used.
For example, :baking :used :spoon, :egg, :oven .
used
Relates an entity to the activity it was generated from.
wasGeneratedBy
energetic descriptor
An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity.
EnergeticDescriptor
SMILES descriptor
A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.
SMILESDescriptor
identifying descriptor
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.
IdentifyingDescriptor
hydrogen bond donor count
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.
HydrogenBondDonorCount
hydrogen bond acceptor count
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.
HydrogenBondAcceptorCount
Categorisation of matter by its type.
MaterialByType
A solvable set of one Physics Equation and one or more Materials Relations.
MaterialsModel
A matter entity characterised by the fact that it possesses some homogeneous properties or identification criteria.
A litre of water.
A pen can be classified as a substance (although it has parts with different properties) since it can be identified as being solid.
Substance
MachineVision
AI system that is able to acquire, understand and use digital images to recognize activities, objects, and images.
ComputerVision
AI model that transforms high-dimensional datasets into lower-dimensional representations while preserving essential information, mitigating the "curse of dimensionality.
DimensionalityReduction
Environmental Risk Assessment
Estimate of the probability that harm will result from a defined exposure to a substance in an environmental medium.
EnvironmentalRiskAssessment
Environmental Risk Assessment (ERA) focuses on the risks that chemicals pose to ecological organisms, including plants and forests.
A useful simplified description of a selected part of the world.
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.
Model
A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure.
A subfield natural language processing (NLP) that enables machines to comprehend the intent, sentiment, and context behind human language.
NaturalLanguageUnderstanding
PredictiveModelling
A branch of supervised learning that uses historical data, statistical algorithms, and data mining techniques to identify patterns and forecast future outcomes.
PredictionLearningModel
An assessment that is focused on a specific aspect or dimension of safety and sustainability, such as functionality, safety, or environmental impact.
SpecifiedAssessment
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.
SupervisedLearningModel
Represent a tiered, iterative framework for evaluating chemical and material safety from early innovation to production.
TierLevel
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.
A relation between an entity that causally affects the subject.
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.
causedBy
Connects a thing to one of its properties.
hasProperty
Connects an entity to a sign that stands for the entity.
isRepresentedBy
Relates an activity to an agent that had some (unspecified) responsibility for the occurence of this activity.
wasAssociatedWith
The activity is through overlapped by the agent.
Relates an entity to an agent via an activity that both the entity and agent participates to.
wasAttributedTo
average molecular weight descriptor
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
AverageMolecularWeightDescriptor
logP descriptor
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.
LogPDescriptor
atom count
A descriptor that specifies the integer count of atoms in a given molecular entity.
AtomCount
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.
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.
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.
MolecularEntity
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,
A supervised learning model that trains models using labeled data to categorize new, unseen data into predefined classes.
Classification
Exposure Assessment Environment
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.
ExposureAssessmentEnvironment
Human Health Risk Assessment
Human Health Risk Assessment integrates hazard and exposure information to estimate the likelihood and severity of harm to human health under specific use conditions.
HumanHealthRiskAssessment
The class for entities which stands for a specific data format expressed using a symbolic encoding.
SymbolicData
Connects a sign (e.g. a property) to an entity (a 'referent').
standsFor
chemical entity
A chemical entity is any molecular entity or chemical substance.
Charge delocalization descriptor
ChargeDelocalizationDescriptor
The class of individuals standing for an amount of ordinary matter substance.
Material
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.
A material may be either a mesoscopic or a continuum substance.
Material usually means some definite kind, quality, or quantity of matter, especially as intended for use.
An analogical model expressed in mathematical language.
MathematicalModel
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
Occurent
Perdurant
An activity with temporal parts.
Process
The temporal parts of a process are not of the same type as the process itself.
An "atomic" sign that stands for a characteristic of an object that can be observed or detected in a semiotic process.
Property
A property is atomic in the sense that is aimed to deliver one and one only aspect of the object.
Rights Statement
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.
Constitutional descriptor
ConstitutionalDescriptor
Hutter F, Kotthoff L, Vanschoren J (2019) Automated Machine Learning. Springer, New York.
AI model that learns progressively by discovering implicit patterns and performing an intellectual task without explicit instructions in advance.
MachineLearningModel
MaterialByFunction
Blends artificial intelligence with cognitive science to simulate human thought processes (sensing, reasoning, and learning) rather than just executing predefined rules.
CognitiveAI
CognitionAndLearningModel
Environmental Sustainability Assessment
Assessment of environmental sustainability aspects of chemicals and materials during production, transport, use, and disposal.
EnvironmentalSustainabilityAssessment
The superclass of all SSbD Assessments within the environmental sustainability dimension.
The relation between an entity that overlaps another without having it as part.
isOvercrossedBy
molecular entity name
An information entity about a molecular entity which serves to name that molecular entity.
MolecularEntityName
geometric descriptor
A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.
GeometricDescriptor
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.
DeepLearningModel
Deep learning powers modern AI in image recognition, NLP, and generative models, outperforming traditional algorithms.
Safety Assessment
Assessment of safety of chemicals and materials.
SafetyAssessment
The superclass of all SSbD Assessments within the safety dimension.
Relates an assessment to a SSbD dimension.
assesses
The primitive relation that express the concept of an entity being part of another one.
hasPart
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.
The relation between an entity and one of its parts, when both entities are distinct.
hasProperPart
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.
A sign that stands for an entity.
Sign
A sign is a part of a triadic semiotic (meaning-making) process, where an 'interpreter' connects a 'sign' to an entity (called 'referent').
Resource
Resource published or curated by a single agent.
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.
Life Cycle Assessment Impact Category
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.
LifeCycleAssessmentImpactCategory
Safe and Sustainable by Design Dimension
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.
SSbDDimension
The superclass of all dimensions relevant for SSbD assessments.
All or part of the programs, procedures, rules, and associated documentation of an information processing system.
Software
structural descriptor
A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity.
StructuralDescriptor
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.
has value
hasValue
chemical descriptor
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.
ChemicalDescriptor
Hazard Identification Human Health
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.
HazardIdentificationHumanHealth
atom
A chemical entity constituting the smallest component of an element having the chemical properties of the element.
count descriptor
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.
CountDescriptor
Contrast from variation of properties that is encoded by an agent and that can be decoded by another agent according to a specific rule.
Data
amino acid count
a count of the number of amino acid residues.
AminoAcidCount
An identifying descriptor which is used within a particular database system to identify a chemical system.
Chemical database identifier
ChemicalDatabaseIdentifier
Chemical substance
Chemical substance constitutes matter of constant composition, that may contain a collection of molecular entities. [IUPAC: http://goldbook.iupac.org/C01039.html]
An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary.
topological descriptor
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.
TopologicalDescriptor
Electronic descriptor
ElectronicDescriptor
surface area descriptor
A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity.
SurfaceAreaDescriptor
physical descriptor
A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity.
PhysicalDescriptor
Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
Molecular entity
is about
This document is about information artifacts and their representations
A (currently) primitive relation that relates an information artifact to an entity.
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.
person:Alan Ruttenberg
Smith, Ceusters, Ruttenberg, 2000 years of philosophy
isAbout