Fatty acids, C9, hexaesters with dipentaerythritol

Skin sensitisation

Administrative data

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

Data source

Reference

Reference 1

Reference Type:

other: estimated

Title:

Determination of the skin sensitization potential of the test substance by VEGA ((CAESAR) 2.1.6) model

Author:

Emilio B, Manganaro A, Gini G

Year:

2013

Bibliographic source:

CEUR Workshop Proceedings Vol: 1107 (21-28)

Report date:

2018

Reference 2

Reference Type:

other: estimated

Title:

Determination of the skin sensitization potential of the test substance by OECD Toolbox v4.1

Author:

U.S. Environmental Protection Agency

Year:

2017

Bibliographic source:

http://toolbox.oasis-lmc.org/?section=download (accessed January 2018).

Report date:

2018

Materials and methods

Test guideline

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/).

Test material

Test material information

Constituent 1

Reference substance name:

Dipentaerythritol hexa-(3,5,5-trimethylhexanoyl)-ester

Molecular formula:

C64H128O13

IUPAC Name:

Dipentaerythritol hexa-(3,5,5-trimethylhexanoyl)-ester

Test material form:

liquid: viscous

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

In vivo test system

Test animals

Species:

other: QSAR

Results and discussion

In vitro / in chemico

Results

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

Any other information on results incl. tables

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.

Applicant's summary and conclusion

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.