Registration Dossier
Registration Dossier
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EC number: 952-496-1 | CAS number: -
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- OECD QSAR Toolbox prediction.
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) 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
Protein binding alerts for skin sensitization by OASIS v1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES O=C(CC#N)NCC1CC2CC(CNC(=O)CC#N)C1C2
For further information on 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(s) used: Protein binding alerts for skin sensitization by OASIS)
- 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:
- N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
- Molecular formula:
- C15H20N4O2
- IUPAC Name:
- N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
- Reference substance name:
- Ethyl cyanoacetate
- EC Number:
- 203-309-0
- EC Name:
- Ethyl cyanoacetate
- Cas Number:
- 105-56-6
- Molecular formula:
- C5H7NO2
- IUPAC Name:
- ethyl cyanoacetate
- Test material form:
- solid
Constituent 1
impurity 1
Results and discussion
In vivo (non-LLNA)
Results
- Key result
- Reading:
- other: In sillico QSAR prediction.
- Remarks on result:
- no indication of skin sensitisation
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- OECD QSAR Toolbox was used for read across analysis. A negative prediction for skin sensitisation potential was made based on comparison to a cateogyr of 11 similar substances.
Predicted value: Negative
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Sensitisation -> EC3 -> LLNA -> in Vivo -> Skin
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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