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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Toxicological information

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Description of key information

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

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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

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.

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

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.

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

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.

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 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.