Registration Dossier
Registration Dossier
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EC number: 206-643-5 | CAS number: 361-09-1
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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:
- See attached QMRF and QPRF
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Derek Nexus 6.0
- Year:
- 2 017
- Bibliographic source:
- Derek Nexus is an expert knowledge-based software.
Materials and methods
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Derek Nexus 6.0
- Model(s) used: Derek Nexus - skin sensitisation
- Model description: see field 'Justification for type of information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Test material
- Reference substance name:
- Sodium cholate
- EC Number:
- 206-643-5
- EC Name:
- Sodium cholate
- Cas Number:
- 361-09-1
- Molecular formula:
- C24H40O5.Na
- IUPAC Name:
- sodium cholate
- Test material form:
- solid: crystalline
Constituent 1
- Specific details on test material used for the study:
- Substances to be evaluated are cholic acid and its salt sodium cholate. As salts cannot be evaluated by QSAR tools and considering that the Sodium ion is not expected to produce effects, predictions for both substances were made on the non-disassociated form, i.e. cholic acid.
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C (cholic acid).
Results and discussion
In vitro / in chemico
Results
- Remarks on result:
- not measured/tested
In vivo (non-LLNA)
Results
- Remarks on result:
- not measured/tested
In vivo (LLNA)
Results
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be a non-sensitiser.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be a non-sensitiser.
Cholic acid and sodium cholate do not satisfy the CLP criteria for skin sensitization 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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