Registration Dossier
Registration Dossier
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EC number: 617-556-0 | CAS number: 84348-37-8
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:
- 26.01.2022
- 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:
- 2 022
- Report date:
- 2022
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- 1. SOFTWARE
DEREK (Lhasa Nexus) / Leadscope Statistical
2. MODEL (incl. version number)
DEREK: ICH M7 Prediction; Derek KB 2020 1.0; Sarah Model - 2020.1
Leadscope Model Applier v3.1.0-40; Leadscope Statistical (v2)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=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)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
- EC Number:
- 617-556-0
- Cas Number:
- 84348-37-8
- Molecular formula:
- C10H15NO5
- IUPAC Name:
- (2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
Constituent 1
Method
- Metabolic activation:
- with and without
Results and discussion
Test resultsopen allclose all
- Key result
- Species / strain:
- not specified
- Remarks:
- DEREK
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Key result
- Species / strain:
- not specified
- Remarks:
- Leadscope Statistical
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- 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.
Leadscope Statistical: The prediction for Microbial in vitro is negative with a positive probability or precision of 0.184. - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
.
Applicant's summary and conclusion
- Conclusions:
- The mutagenic potential of N-BOC-4-oxo-L-proline was investigated in silico using the software tools DEREK Nexus and Leadscope Statistical. Both tools gave negative prediction results. Therefore, it is concluded that N-BOC-4-oxo-L-proline is not mutagenic in the Ames test
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