Registration Dossier
Registration Dossier
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EC number: 907-284-3 | CAS number: -
Endpoint summary
Administrative data
Description of key information
According to DAnish QSAR Database, Nexus Derek and OECD QSAR Toolbox v4.2, the mixture of Methyl Linolenate, Methyl Linoleate and Methyl Oleate is predicted as a non-sensitiser to the skin.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 429)
- Principles of method if other than guideline:
- The purpose of the in silico study was to predict the Skin Sensitisation potential of the test item - multiconstituent containing Methyl Linolenate, Methyl Linoleate and Methyl Oleate. This prediction was performed using the following QSAR models:
* Danish QSAR Database
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.3
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for individual models. - Specific details on test material used for the study:
- SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC - Remarks on result:
- other: the result was determined by QSAR. Therefore no precise parameter was available.
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- According to DAnish QSAR Database, Nexus Derek and OECD QSAR Toolbox v4.2, the mixture of Methyl Linolenate, Methyl Linoleate and Methyl Oleate is predicted as a non-sensitiser to the skin.
Reference
Results with Danish QSAR Database
Model |
Methyl Linolenate |
Methyl Linoleate |
Methyl oleate |
SciQSAR |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
Leadscope |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
CASE Ultra |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
Non-Sensitiser to the skin (inside the applicability domain) |
As per the QSAR results from Danish QSAR Database, the final mixture will be not be classified as skin sensitiser.
Results with OECD QSAR Toolbox v4.3
OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation |
Methyl linolenate
|
Methyl linoleate |
Methyl oleate |
General Mechanistic |
|
|
|
Protein binding potency GSH |
Not possible to classify according to these rules |
Not possible to classify according to these rules |
Not possible to classify according to these rules |
Protein binding potency Cys (DPRA 13%) |
No alert found |
No alert found |
No alert found |
Protein binding by OASIS |
No alert found |
No alert found |
No alert found |
Protein binding by OECD |
No alert found |
No alert found |
No alert found |
Protein binding potency Lys (DPRA 13%) |
No alert found |
No alert found |
No alert found |
Endpoint Specific |
|
|
|
Protein Binding Potency h-CLAT |
No alert found |
No alert found |
No alert found |
Protein binding alerts for skin sensitization by OASIS |
No alert found |
No alert found |
No alert found |
Protein binding alerts for skin sensitization according to GHS |
No alert found |
No alert found |
No alert found |
As per the profiling results, the final mixture will be not be classified as skin sensitiser.
Results with Nexus DEREK
Methyl Linolenate |
Non sensitiser
|
Methyl Linoleate |
Non sensitiser
|
Methyl oleate |
Non sensitiser
|
No structural alerts for skin sensitization were triggered for either of the 3 ingredients. Therefore, the query mixture was predicted as non-sensitiser to the skin.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Justification for classification or non-classification
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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