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Toxicological information

Skin sensitisation

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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:
2013
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
Name:
Unnamed
Type:
Constituent

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: