Registration Dossier
Registration Dossier
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EC number: 937-617-8 | CAS number: 869501-51-9
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro
- Type of information:
- (Q)SAR
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: The study results are disregarded as the substance is out of the Applicability Domain (AD) of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Mutagenicity (Ames test) model (CAESAR) 2.1.13
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research
- Bibliographic source:
- VegaNIC v.1.1.0 (Core version 1.2.0)
- Report date:
- 2015
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:
- ethyl 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
- EC Number:
- 937-617-8
- Cas Number:
- 869501-51-9
- Molecular formula:
- C12H11F2N3O2
- IUPAC Name:
- ethyl 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
- Reference substance name:
- ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
- IUPAC Name:
- ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
- Details on test material:
- SMILE: O=C(OCC)c2cn(Cc1c(F)cccc1F)nn2
InChI=1/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3
Constituent 1
Constituent 2
Results and discussion
Test results
- Genotoxicity:
- other: NON-Mutagen
Any other information on results incl. tables
Model assessment:
Prediction is “NON-Mutagen”, but the result is not reliable, as the following issues were observed:
- the predicted compound is outside the Applicability Domain of the model
- only moderately similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that disagree with the predicted value.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
The obtained results are disregarded as the substance is out of the Applicability Domain (AD) of the model.
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