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Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
The OECD QSAR Toolbox v3.4 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (http://toolbox.oasis-lmc.org).
2. MODEL (incl. version number)
OECD QSAR Toolbox version 3.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES code for the test substance was used.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: The model was used to predict the in vivo skin sensitisation potential of the test substance using the option 'Skin sensitisation (Danish EPA database)'. The results from this model are based on the Danish (Q)SAR Database, developed by the Danish Environmental Protection Agency (EPA). The (Q)SAR database comprises predictions made by some 70 models for about 166,000 organic chemicals for a wide range of different endpoints. In 2004, a collaborative project was set up between the Danish EPA and the ECB to develop an internet-accessible version of the database, which was also incorporated in the OECD QSAR Toolbox. This version of the Danish (Q)SAR Database was constructed to enable different types of searching, including structure (substructure/exact match) searching, ID (CAS number, name) searching and parameter (endpoint) searching, specifically for skin sensitisation potential. See report attached under 'Attached background material'.
- Short description of test conditions: The SMILES code of the test substance is compared with substances in the database, for which the (lack of) skin sensitising potential is known.
- Parameters analysed / observed: A QSAR prediction of the skin sensitisation potential of the main constituent(s) of the test substance was performed by comparing them with the substances in the 'Skin sensitisation (Danish EPA database)'.
- Unambiguous algorithm: Prediction approach: prediction from existing (Q)SAR model; calculation approach: SAR/(Q)SAR prediction; model name: Skin sensitisation (Danish EPA DB); predicted value: negative.
- Defined domain of applicability: Predictions and domain results are pre-calculated and stored in the database.
5. APPLICABILITY DOMAIN
- Descriptor domain: The target chemical falls within the applicability domain of the prediction. Predictions and domain results are pre-calculated and stored in the database.
6. ADEQUACY OF THE RESULT
The results may be used in a weight-of-evidence approach together with other information to reach a conclusion regarding the skin sensitising potential of the test substance.

Data source

Reference
Reference Type:
other: QSAR prediction
Title:
Unnamed
Year:
2016
Report date:
2017

Materials and methods

Test guideline
Guideline:
other: Practical guide How to use and report (Q)SARs
Version / remarks:
2016, ECHA-16-B-09-EN
Principles of method if other than guideline:
- Principle of test: The OECD QSAR Toolbox v3.4 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (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 main constituent(s) of the test substance using the option 'Skin sensitisation (Danish EPA database)'. The results from this model are based on the Danish (Q)SAR Database, developed by the Danish Environmental Protection Agency (EPA). The (Q)SAR database comprises predictions made by some 70 models for about 166,000 organic chemicals for a wide range of different endpoints. In 2004, a collaborative project was set up between the Danish EPA and the ECB to develop an internet-accessible version of the database, which was also incorporated in the OECD QSAR Toolbox. This version of the Danish (Q)SAR Database was constructed to enable different types of searching, including structure (substructure/exact match) searching, ID (CAS number, name) searching and parameter (endpoint) searching, specifically for skin sensitisation potential.
- Short description of test conditions: The SMILES code of the main constituents of the test substance is compared with substances in the database, for which the (lack of) skin sensitising potential is known.
- Parameters analysed / observed: A QSAR prediction of the skin sensitisation potential of the main constituent(s) of the test substance was performed by comparing them with the substances in the 'Skin sensitisation (Danish EPA database)'.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Hexadecyl palmitate
EC Number:
208-736-6
EC Name:
Hexadecyl palmitate
Cas Number:
540-10-3
Molecular formula:
C32H64O2
IUPAC Name:
hexadecyl palmitate

Results and discussion

Any other information on results incl. tables

The predicted skin sensitisation potential of hexadecanoic acid, hexadecyl ester was modelled in the OECD QSAR Toolbox v3.4. The test substance falls within the model applicability domain for the database 'Skin sensitisation (Danish EPA DB)'. The result of the prediction was negative.

Therefore, hexadecanoic acid, hexadecyl ester is not expected to have a skin sensitising potential.

Applicant's summary and conclusion

Interpretation of results:
other: The prediction results was negative for skin sensitising potential, based on QSAR prediction (OECD QSAR Toolbox v3.4, Danish EPA database). The results may only be used for classification purposes together with other data in a weight-of-evidence approach.