Registration Dossier
Registration Dossier
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EC number: 274-157-0 | CAS number: 69851-61-2
Endpoint summary
Administrative data
Description of key information
QSAR (Derek): No alerts in the Derek knowledge base were raised for skin sensitisation. Reliability = 2
QSAR (TIMES): The test substance is predicted to be a non-sensitizer. Reliability = 2
QSAR (TOPKAT): The test substance is predicted to be a non-sensitizer. Reliability = 2
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Derek Nexus: 5.0.2, Nexus: 2.1.1
Derek prediction report is attached in IULCID. - GLP compliance:
- no
- Specific details on test material used for the study:
- - Smiles: C(=O)(NCCCNC(=O)CCC=1C=C(C(C)(C)C)C(=C(C(C)(C)C)C=1)O)CCC2=CC(C(C)(C)C)=C(C(C(C)(C)C)=C2)O
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- No alerts in the Derek knowledge base were raised for organ toxicity
- Conclusions:
- No alerts in the Derek knowledge base were raised for skin sensitisation.
- Executive summary:
The Derek model for skin sensitisation was used within the Nexus database. No alerts in the Derek knowledge base were raised for skin sensitisation.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- 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:
- no guideline followed
- Principles of method if other than guideline:
- Times v2.27.19.13
Toolbox prediction report is attached in IUCLID - GLP compliance:
- no
- Specific details on test material used for the study:
- Smiles: CC(C)(C)c1cc(CCC(=O)NCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
- Parameter:
- other: QSAR skin sensitization model
- Remarks on result:
- no indication of skin sensitisation
- Conclusions:
- The test substance is predicted to be a non-sensitiser.
- Executive summary:
The Times model for skin sensitisation was used. The test substance is predicted to be a non-sensitiser. Additional supporting documentation is provided in the prediction report attached in IUCLID.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- 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:
- no guideline followed
- Principles of method if other than guideline:
- BIOVIA Discovery Studio v4.5
Prediction report is attached in IUCLID - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CC(C)(C)c1cc(CCC(=O)NCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
- Parameter:
- other: QSAR skin sensitisation
- Remarks on result:
- no indication of skin sensitisation
- Conclusions:
- The test substance is predicted to be a non-sensitiser.
- Executive summary:
The BIOVIA model for skin sensitisation was used. The test substance is predicted to be a non-sensitiser. Additional supporting documentation is provided in the prediction report attached in IUCLID.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
The Times and TOPKAT models were used to determine the skin sensitisation potential of the test substance. The models indicate that the test substance is unlikely to be a skin sensitizer. Additionally, no alerts in the Derek knowledge base were raised for skin sensitisation.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on various QSAR models, the test substance is not expected to be a skin sensitizer, and no classification is required for skin sensitisation according to EU Classification, Labelling and Packaging of Substances and Mixtures (CLP) Regulation (EC) No. 1272/2008.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
