Registration Dossier
Registration Dossier
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EC number: 204-171-4 | CAS number: 117-08-8
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- 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: VEGA
2. MODEL (incl. version number): Skin Sensitization model (CAESAR) 2.1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C1OC(=O)c2c1c(c(c(c2Cl)Cl)Cl)Cl
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Skin Sensitization model (CAESAR) 2.1.6
5. APPLICABILITY DOMAIN
see attached report
6. ADEQUACY OF THE RESULT
The model provides a qualitative prediction of skin sensitisation on mouse (local lymph node assay model). It is implemented inside the VEGA online platform, accessible at:http://www.vega-qsar.eu/
The model consists in an Adaptive Fuzzy Partition (AFP) based on 8 descriptors. The AFP produces as output two values O(positive) and O(negative) that represent the belonging degree respectively
to the sensitiser and non-sensitise classes and the reliability of the result. An adequate and reliable documentation of the applied method is provided.
Data source
Reference
- Reference Type:
- publication
- Title:
- VEGA-QSAR: AI inside a platform for predictive toxicology
- Author:
- Benfenati E, Manganaro A, Gini G
- Year:
- 2 013
- Bibliographic source:
- Published on CEUR Workshop Proceedings Vol-1107
Materials and methods
- Principles of method if other than guideline:
- VEGA Skin Sensitization model (CAESAR) 2.1.6
Test material
- Reference substance name:
- Tetrachlorophthalic anhydride
- EC Number:
- 204-171-4
- EC Name:
- Tetrachlorophthalic anhydride
- Cas Number:
- 117-08-8
- Molecular formula:
- C8Cl4O3
- IUPAC Name:
- tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- QSAR Prediction
Applicant's summary and conclusion
- Interpretation of results:
- other:
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