Registration Dossier

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:
2017
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
Name:
Unnamed
Type:
Constituent
Test material form:
solid: crystalline
Specific details on test material used for the study:
Substances to be evaluated are deoxycholic acid and its salt sodium deoxycholate. 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. deoxycholic acid.
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C (deoxycholic 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.
Deoxycholic acid and sodium deoxycholate do not satisfy the CLP criteria for skin sensitization classification.