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EC number: 305-857-7 | CAS number: 95193-46-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR prediction on skin sensitisation
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
The OECD QSAR Toolbox v4.2 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (http://toolbox.oasis-lmc.org).
2. MODEL (incl. version number)
OECD QSAR Toolbox, version 4.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES codes for representative constituents of the test substance were used (see 'Test material information for details').
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL and APPLICABILITY DOMAIN
- Defined endpoint: The model was used to predict the skin sensitisation potential of the 6 main constituents of the test substance in the database:
[General mechanistic profilers]
Protein binding by OASIS
Protein binding by OECD
Protein binding potency
Protein binding potency Cys (DPRA 13%)
Protein binding potency Lys (DPRA 13%)
[Endpoint specific profilers]
Keratinocyte gene expression
Protein binding alerts for skin sensitization according to GHS
Protein binding alerts for skin sensitization by OASIS
Protein Binding Potency h-CLAT
Respiratory sensitisation
The profilers are described in detail in the OECD QSAR toolbox.
5. ADEQUACY OF THE RESULT
The results are considered in a weight-of-evidence approach together with other information to reach a conclusion regarding the skin sensitising potential of the test substance.
Data source
Reference
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs
- Deviations:
- not applicable
- Principles of method if other than guideline:
- - Principle of test: The OECD QSAR Toolbox v4.2 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (http://toolbox.oasis-lmc.org). It contains several different databases with data on chemicals. The model was used to predict the skin sensitisation potential of the main constituents of the test substance the automated workflow process.
- Short description of test conditions: The SMILES code of the 6 main constituents of the test substance is compared with funtional groups known to be related to potential skin sensitising properties.
- Parameters analysed / observed: A QSAR prediction of the skin sensitisation potential of the main constituents of the test substance was performed. The presence of protein binding alerts that may indicate a skin sensitising potential is assessed. - GLP compliance:
- no
Test material
- Reference substance name:
- Fatty acids, soya, iso-Pr esters
- EC Number:
- 305-857-7
- EC Name:
- Fatty acids, soya, iso-Pr esters
- Cas Number:
- 95193-46-7
- Molecular formula:
- not applicable, the substance is UVCB
- IUPAC Name:
- propan-2-yl (9Z)-octadec-9-enoate; propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate; propan-2-yl hexadecanoate
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Key result
- Run / experiment:
- other: Skin sensitisation prediction as structural alerts
- Parameter:
- other: QSAR prediction
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no indication of skin sensitisation
- Other effects / acceptance of results:
- The skin sensitisation of the UVCB substance Fatty acids, soya, isopropyl esters (CAS no. 95193-46-7) was investigated by means of (Q)SAR profiling being a functionality of the OECD QSAR Toolbox v4.2. Six representative constituents of the UVCB substance were selected for evaluation. No structural alerts related to protein binding or skin sensitisation effects were identified by means of the relevant profilers present in the OECD QSAR Toolbox. The results support the absence of skin sensitisation effects for the evaluated substance.
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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