Registration Dossier
Registration Dossier
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EC number: 215-903-7 | CAS number: 1448-36-8
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Compound is in model Applicability Domain.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Mutagenicity model (CAESAR) (version 2.1.10)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
- Bibliographic source:
- VegaNIC v.1.0.6
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the mutagenicity.
Test material
- Reference substance name:
- Methyl cholate
- EC Number:
- 215-903-7
- EC Name:
- Methyl cholate
- Cas Number:
- 1448-36-8
- Molecular formula:
- C25H42O5
- IUPAC Name:
- methyl (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
- Reference substance name:
- UD-01
- IUPAC Name:
- UD-01
- Details on test material:
- SMILE: CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChl: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3
Constituent 1
Constituent 2
Results and discussion
Test results
- Genotoxicity:
- negative
- Additional information on results:
- Model assessment:
Prediction is non-mutagen.
It is considered as reliable based on the following issues:
- strongly similar compounds with known experimental value in the training set have been found.;
- similar molecules found in the training set have experimental values that agree with the predicted value;
- the accuracy of prediction for similar molecules found in the training set is good;
- all atom centered fragment of the compound have been found in the compounds of the training set;
- descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
Prediction is non-mutagen, the result appears to be reliable.
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