Registration Dossier
Registration Dossier
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EC number: 604-011-7 | CAS number: 13726-69-7
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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
- Justification for type of information:
- 1. SOFTWARE
DEREK Nexus
2. MODEL (incl. version number)
Derek KB 2020 1.0
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: Skin Sensitization
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:
- In silico prediction
- GLP compliance:
- no
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
In chemico test system
- Details on the study design:
- An in silico prediction of the endpoint sensitization was conducted using the software tool DEREK Nexus (2020 1.0).
Input parameters: SMILES code CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
Results and discussion
In vitro / in chemico
Results
- Key result
- Remarks on result:
- no indication of skin sensitisation
- Outcome of the prediction model:
- negative [in vitro/in chemico]
- Other effects / acceptance of results:
- DEREK Nexus: The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be a non-sensitiser.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The skin sensitizing potential of Boc-trans-4-hydroxy-L-proline was investigated in silico using the software tool DEREK Nexus. The tool gave negative prediction results. Therefore, it is concluded that Boc-trans-4-hydroxy-L-proline is a non-sensitizer.
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