Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Diss Factsheets

Toxicological information

Skin sensitisation

Currently viewing:

Administrative data

skin sensitisation, other
Type of information:
VEGA ((CAESAR) 2.1.6)
Adequacy of study:
weight of evidence
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

Referenceopen allclose all

Reference Type:
other: estimated
Determination of the skin sensitization potential of the test substance by VEGA ((CAESAR) 2.1.6) model
Emilio B, Manganaro A, Gini G
Bibliographic source:
CEUR Workshop Proceedings Vol: 1107 (21-28)
Report date:
Reference Type:
other: estimated
Determination of the skin sensitization potential of the test substance by OECD Toolbox v4.1
U.S. Environmental Protection Agency
Bibliographic source: (accessed January 2018).
Report date:

Materials and methods

Test guideline
according to guideline
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
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 (

Test material

Constituent 1
Chemical structure
Reference substance name:
Dipentaerythritol hexa-(3,5,5-trimethylhexanoyl)-ester
Molecular formula:
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
MOL FOR: C64 H118 O13
MOL WT: 1095.65

In vivo test system

Test animals

other: QSAR

Results and discussion

In vitro / in chemico

Key result
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

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.