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EC number: 208-589-8
CAS number: 534-15-6
Date of QPRF
29 May 2018
Author and contact details
Dr. Stefan Pudenz, Envigo CRS Switzerland Ltd.,Rheinstrasse 74, 4414 Füllinsdorf, Switzerland,Email: firstname.lastname@example.org
Endpoint (OECD Principle 1)
Skin Sensitisation (None vs Sensitiser)
Classification as sensitiser or non-sensitiser
Algorithm (OECD Principle 2)
Model or submodel name
Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4
Reference to QMRF
Predicted values (model result)
Predicted values (comments)
According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.
Input for prediction
Applicability domain (OECD Principle 3)
According to CAESARs evaluation scheme the predicted compound could be outside the applicability domain of the model.
One fragment of the query structure only infrequently found in the compounds of the training set.
Considerations on the mechanism domain are not applicable since statistical model.
Consideration on structural analogues
With 75% the average similarity of the four most structurally similar analogues to the query structure may be considered high. Two out of four structures are sensitiser, thus indicating only moderate concordance with the query structure. The two sensitising structures (epoxide and ester) do trigger a protein binding alert for skin sensitisation (OASIS profiler in Toolbox), while the query does not trigger an alert. This may suggest a different mode of action of the two structures. In addition, not any of the similar structures is an acetal. Similarity is therefore considered low. Accuracy is high as all four structure were predicted correctly.
The uncertainty of the prediction (OECD principle 4)
Uncertainty is indicated by moderate concordance and low similarity. The query structure is out of the model’s applicability domain.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model
Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.
Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.
The query structure is out of the applicability domain of the model and there is only low confidence in the prediction.
The prediction is considered to be of low reliability and may be used together with predictions from other models in a weight of evidence conclusion.
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