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Diss Factsheets
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EC number: 946-882-9 | CAS number: -
- 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Remarks:
- VEGA ((CAESAR) 2.1.6)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Principles of method if other than guideline:
- - VEGA-QSAR: AI inside a platform for predictive toxicology.
- OECD Toolbox v4.1 - Justification for non-LLNA method:
- VEGA ((CAESAR) 2.1.6), QSAR classification model for Skin sensitization based on a Adaptive Fuzzy Partion. The model extends the original CAESAR Skin model 1.0. The original model was developed inside the CAESAR Project (http://www.caesar-project.eu/).
- Specific details on test material used for the study:
- 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol
SMILES: CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT: 1095.65 - Species:
- other: QSAR
- Key result
- Parameter:
- other: QSAR
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no indication of skin sensitisation
- Conclusions:
- Under the study conditions, using a weight of evidence approach, the tests substance is considered a non skin sensitiser.
- Executive summary:
A study was conducted to determine the skin sensitisation potential of the test substance according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Remarks:
- VEGA ((CAESAR) 2.1.6)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Principles of method if other than guideline:
- VEGA-QSAR: AI inside a platform for predictive toxicology.
- Justification for non-LLNA method:
- VEGA ((CAESAR) 2.1.6), QSAR classification model for Skin sensitization based on a Adaptive Fuzzy Partion. The model extends the original CAESAR Skin model 1.0. The original model was developed inside the CAESAR Project (http://www.caesar-project.eu/).
- Specific details on test material used for the study:
- Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILES:
CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT: 1039.54 - Species:
- other: QSAR
- Key result
- Parameter:
- other: QSAR
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no indication of skin sensitisation
- Conclusions:
- Under the study conditions, using a weight of evidence approach, the tests substance is considered a non skin sensitiser.
- Executive summary:
A study was conducted to determine the skin sensitisation potential of the test substance according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Remarks:
- VEGA ((CAESAR) 2.1.6)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Principles of method if other than guideline:
- VEGA-QSAR: AI inside a platform for predictive toxicology.
- Justification for non-LLNA method:
- VEGA ((CAESAR) 2.1.6), QSAR classification model for Skin sensitization based on a Adaptive Fuzzy Partion. The model extends the original CAESAR Skin model 1.0. The original model was developed inside the CAESAR Project (http://www.caesar-project.eu/).
- Specific details on test material used for the study:
- Fatty acids, C5-9, hexaesters with dipentaerythritol
SMILES: O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM : Fatty acids, one molecule of C7 acid and 5 molecules of iC9 acid, hexaester with DPE
MOL FOR: C58 H106 O13
MOL WT: 1011.48 - Species:
- other: QSAR
- Key result
- Parameter:
- other: QSAR
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no indication of skin sensitisation
- Conclusions:
- Under the study conditions, using a weight of evidence approach, the tests substance is considered a non skin sensitiser.
- Executive summary:
A study was conducted to determine the skin sensitisation potential of the test substance according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
Referenceopen allclose all
Prediction is NON-Sensitizer. A check of the information given in the following section should be done, paying particular attention to the following issues:
- only moderately similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that disagree with the predicted value
- 3 descriptor(s) for this compound have values outside the descriptor range of the compounds of the training set.
Prediction does not fulfill the criterion for the applicability domain. The profiling of each constituent is in agreement with the QSAR prediction. Therefore the test substance is expected to be non skin sensitizer.
Prediction is NON-Sensitizer. A check of the information given in the following section should be done, paying particular attention to the following issues:
- only moderately similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that disagree with the predicted value
- 3 descriptor(s) for this compound have values outside the descriptor range of the compounds of the training set.
Prediction does not fulfill the criterion for the applicability domain. The profiling of each constituent is in agreement with the QSAR prediction. Therefore the test substance is expected to be non skin sensitizer.
Prediction is NON-Sensitizer. A check of the information given in the following section should be done, paying particular attention to the following issues:
- only moderately similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that disagree with the predicted value
- 3 descriptor(s) for this compound have values outside the descriptor range of the compounds of the training set.
Prediction does not fulfill the criterion for the applicability domain. The profiling of each constituent is in agreement with the QSAR prediction. Therefore the test substance is expected to be non skin sensitizer.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
A study was conducted to determine the skin sensitisation potential of one of the main constituents of the test substance, 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol, according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
A study was conducted to determine the skin sensitisation potential of a second main constituent of the test substance, hexaesters of dipentaerythritol (with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid), according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
A study was conducted to determine the skin sensitisation potential of a third main constituent of the test substance, fatty acids, C5-9, hexaesters with dipentaerythritol, according to two methods: CAESAR 2.1.6 model for skin sensitization by VEGA and OECD Toolbox v4.1. Prediction for the three main constituents of the test substance by the Vega model indicates that each constituent is not a skin sensitizer. As the prediction performed by the CAESAR model does not entirely fulfil the requirements related to the Applicability Domain, the profiling of the three main constituents has been carried out to identify structural alerts potentially related to skin sensitisation endpoint, by using the OECD Toolbox v4.1. The profiling did not identify any structural alerts. Under the study conditions, using a weight of evidence approach, the tests substance is not considered to be a skin sensitiser.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the results of (Q)SAR modelling, the test substance does not require classification for skin sensitization according to EU CLP (EC 1272/2008) criteria.
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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