Registration Dossier
Registration Dossier
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EC number: 846-828-3 | CAS number: 1872341-39-3
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- Sep 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:
- 1. SOFTWARE
: CASE Ultra v1.6.2.3
2. MODEL: GT_EXPERT 1.6.0.2.11461.500 Expert Rules for Bacterial Mutagenicity
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CC(C)C(C)[n]1ncc(C(O)=O)c1C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Bacterial Mutagenicity
5. APPLICABILITY DOMAIN
- Other considerations (as appropriate): Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May / July 2008
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- (1,2-dimethylpropyl)-5-methyl-pyrazole-4-carboxylic acid
- EC Number:
- 846-828-3
- Cas Number:
- 1872341-39-3
- Molecular formula:
- C10H16N2O2
- IUPAC Name:
- (1,2-dimethylpropyl)-5-methyl-pyrazole-4-carboxylic acid
Constituent 1
Results and discussion
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
Table 1: Prediction Summary of Individual Models
Model |
Outcome |
Positive Alerts |
Deactivating Features |
Unknown Fragments |
GT1_AT_ECOLI 1.6.0.0.1199.500 E.coli/Salmonella TA 102 (A-T-Base Pair Mutation) |
Out of Domain |
0 |
0 |
1 |
GT1_A7B 1.6.0.0.3979.450 Salmonella t 7-strains (RCA) |
Negative |
0 |
0 |
0 |
GT_EXPERT 1.6.0.2.11461.500 Expert Rules for Bacterial Mutagenicity |
Negative |
0 |
0 |
0 |
Applicant's summary and conclusion
- Conclusions:
- Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.
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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