Registration Dossier
Registration Dossier
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EC number: 604-011-7 | CAS number: 13726-69-7
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 30.09.2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
- Principles of method if other than guideline:
- 1. SOFTWARE
DEREK Nexus / SARAH Nexus
2. MODEL (incl. version number)
ICH M7 Prediction; Derek KB 2020 1.0; Sarah Model - 2020.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Ames Mutagenicity - GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
- EC Number:
- 604-011-7
- Cas Number:
- 13726-69-7
- Molecular formula:
- C10H17NO5
- IUPAC Name:
- (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
Constituent 1
Method
- Metabolic activation:
- with and without
Results and discussion
Test resultsopen allclose all
- Key result
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Remarks:
- DEREK Nexus
- Key result
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Remarks:
- SARAH Nexus
- Additional information on results:
- DEREK Nexus: The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
SARAH Nexus: The compound is predicted to be negative with 21% confidence for the 'Mutagenicity in vitro' endpoint in the model: 'Sarah Model - 2020.1'. Supporting hypotheses containing similar examples from the training set have been found. For the hypotheses indicated, the local activity signal generated from the most similar compounds to the query compound contradicts the overall activity signal for the hypothesis. - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Applicant's summary and conclusion
- Conclusions:
- The mutagenic potential of Boc-trans-4-hydroxy-L-proline was investigated in silico using the software tools DEREK Nexus and SARAH Nexus. Both tools gave negative prediction results. Therefore, it is concluded that Boc-trans-4-hydroxy-L-proline is not mutagenic in the Ames test.
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