Registration Dossier
Registration Dossier
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EC number: 937-617-8 | CAS number: 869501-51-9
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- 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:
- Developmental Toxicity model (CAESAR) 2.1.7
- 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 developmental toxicity.
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
Results (fetuses)
Fetal abnormalities
- Abnormalities:
- not specified
Overall developmental toxicity
- Developmental effects observed:
- not specified
Any other information on results incl. tables
Model assessment:
Prediction is “NON-Toxicant”, 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
- some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (3 infrequent fragments found)
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Conclusions:
- The obtained results are disregarded as the substance is out of the Applicability Domain (AD) of the model.
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