Registration Dossier
Registration Dossier
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EC number: 945-909-1 | CAS number: 69415-01-6
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- OECD QSAR Toolbox prediction.
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- QSAR Report 3rd September 2020
- Reliability:
- 1 (reliable without restriction)
- 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
OECD QSAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox V4.3
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cl/C(Cl)=C(/c2ccc(OCC1CO1)cc2)c4ccc(OCC3CO3)cc4
For further information on method, applicability domains, revelvance of it and group members, please see the attached OECD QSAR Toolbox exported Rpediction and Cateogry reports.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OECD QSAR Toolbox V4
- Model description: see field 'Justification for non-standard information' and Attached Prediction and Cateogry Approach Reports. - GLP compliance:
- not specified
Test material
- Reference substance name:
- meso-2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}-1,1-dichloroethylidene -2- yl)phenoxy] methyl} oxirane
- Molecular formula:
- C20 H18 Cl2 O4
- IUPAC Name:
- meso-2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}-1,1-dichloroethylidene -2- yl)phenoxy] methyl} oxirane
- Test material form:
- solid
- Details on test material:
- Batch GRM193K01
Manufactured 19.07.2019
exp date : 03.09.2021
Density 1.32 g/cm3 at 23°C
Constituent 1
Results and discussion
In vivo (non-LLNA)
Results
- Key result
- Reading:
- other: In sillico QSAR prediction.
- Remarks on result:
- positive indication of skin sensitisation
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- OECD QSAR Toolbox was used for read across analysis. A positive prediction for skin sensitisation potential was made based on comparison to a categeory of 6 similar substances.
Predicted value: Positive
Primary grouping/subcategorization:
- SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes (Protein binding by OASIS)
(primary grouping)
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