Registration Dossier
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EC number: 236-109-7 | CAS number: 13170-05-3
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-05-25
- 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
VEGA v1.1.4
2. MODEL (incl. version number)
CAESAR v2.1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[N+H4].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- Unnamed
- Year:
- 2 010
Materials and methods
Test guideline
- Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
VEGA v1.1.4
- Model(s) used: CAESAR v2.1.6
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Test material
- Reference substance name:
- Bis[4-(tert-butyl)benzoato-O]hydroxyaluminium
- EC Number:
- 236-109-7
- EC Name:
- Bis[4-(tert-butyl)benzoato-O]hydroxyaluminium
- Cas Number:
- 13170-05-3
- Molecular formula:
- C22H27AlO5
- IUPAC Name:
- aluminum hydroxide bis(4-tert-butylbenzoate)
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C
Results and discussion
In vivo (LLNA)
Results
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
The prediction was negative. However, this prediction does not fall in the applicability domain of this model. For further details, please refer to the attached QPRF.
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The QSAR prediction for skin sensitisation was negative.
- Executive summary:
Skin sensitisation of the registered substance was predicted with the QSAR model CAESAR v2.1.6, implemented in the platform VEGA v1.1.4. The prediction was negative. However, this prediction does not fall in the applicability domain of this model.
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