Registration Dossier
Registration Dossier
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EC number: 942-146-6 | CAS number: 166410-06-6
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: in silico predictions
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- Estimated by employing Vega QSAR statistical model and Toxtree decision rule system.
- GLP compliance:
- no
Test material
- Reference substance name:
- di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate
- EC Number:
- 942-146-6
- Cas Number:
- 166410-06-6
- Molecular formula:
- C17H28N2O5
- IUPAC Name:
- di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate
Constituent 1
Results and discussion
Any other information on results incl. tables
Name |
Vega prediction |
Toxtree prediction |
Consensus prediction |
di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate |
NOT SKIN SENSITIZER (Not reliable) |
SKIN SENSITIZER (na*) |
SKIN SENSITIZER (na*) |
Toxtree predicted the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate as skin sensitizers, since it identified the acyl transfer agent skin sensitization reactivity domain alert and the alert for Michael reaction. A detailed assessment of the reliability of the prediction is not provided by Toxtree.
Applicant's summary and conclusion
- Interpretation of results:
- sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- In the consensus assessment only reliable predictions are to be taken into account. In the case of the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate, Vega prediction resulted to be not reliable; thus, based on Toxtree prediction it was concluded that the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate is predicted as SKIN SENSITIZER. A detailed assessment of the reliability of the prediction was not possible.
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