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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
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 version 1.1.4

2. MODEL (incl. version number)
Skin Sensitization model (CAESAR) 2.1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(O)C=Cc1cc(OC)c(OC)c(OC)c1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
A QMRF is not available for this substance, but see the CAESAR website (http://www.caesar-project.eu/index.php?page=results§ion=endpoint&ne=2#sec05) for more information on used algorithm, training dataset and applicability domain.

5. APPLICABILITY DOMAIN
See attached report of the QSAR predictions and the QPRF.

6. ADEQUACY OF THE RESULT
The QSAR predicts CH03216 as a skin sensitizer with high reliability.

Data source

Reference
Reference Type:
other: QSAR software
Title:
VEGA version 1.1.4
Year:
2017
Bibliographic source:
VEGA-QSAR: AI inside a platform for predictive toxicology. Emilio Benfenati, Alberto Manganaro and Giuseppina Gini

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
VEGA-QSAR: AI inside a platform for predictive toxicology. Emilio Benfenati, Alberto Manganaro and Giuseppina Gini, December 5th 2013, Turin; Italy. Published on CEUR Workshop Proceedings Vol-1107

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: crystalline
Remarks:
light yellow
Details on test material:
CH03216 / E1A
Specific details on test material used for the study:
SMILES: O=C(O)C=Cc1cc(OC)c(OC)c(OC)c1

Results and discussion

In vitro / in chemico

Results
Parameter:
other: QSAR Prediction
Remarks on result:
positive indication of skin sensitisation

Any other information on results incl. tables

Compound: CH03216
Compound SMILES: O=C(O)C=Cc1cc(OC)c(OC)c(OC)c1
Experimental value: -
Predicted skin sensitization activity: Sensitizer
O(Active): 0.58
O(Inactive): 0.42
Reliability: the predicted compound is into the Applicability Domain of the model

Remarks: none

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
Based on the predictions of the CAESAR Skin Sensitization Model (version 2.1.6) in the VEGA software package (version 1.1.4), 3,4,5-TRIMETHOXYCINNAMIC ACID is predicted to be a skin sensitizer.

The substance falls within the applicability domain of the QSAR and predictions have the highest reliability score.