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EC number: 805-289-4 | CAS number: 308065-45-4
- 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model
- Justification for type of information:
- The OECD QSAR Toolbox v3.3.5 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry, Bourgas, Bulgaria (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 test substance in the database 'Protein binding alerts for skin sensitisation by OASIS v1.3'.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
- Principles of method if other than guideline:
- Prediction based on OECD QSAR Toolbox v3.3.5 QSAR prediction of the skin sensitisation properties of the test substance. The presence of protein binding alerts that may indicate a skin sensitising potential is assessed.
- GLP compliance:
- no
Test material
- Reference substance name:
- 3-(heptanoyloxy)-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propyl heptanoate; 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate; 3-(heptanoyloxy)-2-[(heptanoyloxy)methyl]-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propyl heptanoate
- EC Number:
- 805-289-4
- Cas Number:
- 308065-45-4
- Molecular formula:
- not applicable
- IUPAC Name:
- 3-(heptanoyloxy)-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propyl heptanoate; 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate; 3-(heptanoyloxy)-2-[(heptanoyloxy)methyl]-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propyl heptanoate
Constituent 1
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- other: QSAR prediction
- Group:
- other: not applicable
- Dose level:
- not applicable
- No. with + reactions:
- 0
- Total no. in group:
- 0
- Clinical observations:
- skin sensitisation prediction as protein binding potential: negative
Any other information on results incl. tables
The predicted skin sensitisation potential of the test substance as protein binding potential was modelled in the OECD QSAR Toolbox v3.3.5.The test substance falls within the model applicability domain for the database OASIS v1.3.No alerts were found. Therefore, the test substance is not expected to exhibit skin sensitising properties.
Smiles or other identifiers used for Tetraesters of pentaerythritol with heptanoic acid and 3,5,5-trimethylhexanoic acid as input for the model:
- O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COC(=O)CCCCCC
- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COC(=O)CC(C)CC(C)(C)C
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The test material is not predicted to have skin sensitising potential.
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