α-phenylpyridine-2-acetonitrile

Endpoint summary

Description of key information

Skin and eye irritation was estimated by using ACD/Percepta QSAR model and Toxtree decision rule system
ACD/Percepta model for skin and eye irritation estimates the potential of a chemical to cause irritation in a standard rabbit Draize test. It calculates the probability for a chemical to cause moderate or above irritation to skin/eye of rabbit at a standard dose of 100 and 500 mg, respectively. Predictions provided by ACD/ Irritation probabilistic model are not supported by a specific parameter for reliability assessment.
Toxtree predicts the skin/eye irritation caused by a chemical according to the EU risk phrases (R34: Causes burns; R35: Causes severe burns; R38: Irritating to skin; R36: Irritating to eyes (moderate eye irritation reversible within ≤ 21 days); R41: Risk of serious damage to eyes (moderate but persistent eye lesions, eye corrosion)), based on physicochemical property exclusion rules and structural inclusion rules.

Key value for chemical safety assessment

Skin irritation / corrosion

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation

ACD/Percepta predicted Phenyl(pyridin-2-yl)acetonitrile as not skin irritant, with a probability to cause skin irritation equal to 0.33. ACD/Percepta displays up to 5 most similar structures from the training set along with experimental results. The information on analogues was used to assess the reliability of the prediction, since it illustrates how the test compound is represented in the training set.

Five compounds were identified as analogues of Phenyl(pyridin-2-yl)acetonitrile with similarity greater than 0.5. However, these training compounds exhibit experimental not consistent Draize test results. Based on this information, ACD/Percepta prediction for Phenyl(pyridin-2-yl)acetonitrile was assessed as borderline reliable.

Toxtree did not provide any prediction for the skin irritation of the target Phenyl(pyridin-2-yl)acetonitrile, since the target does not fulfil any inclusion rule nor exclusion rule.

Eye irritation

ACD/Percepta predicted Phenyl(pyridin-2-yl)acetonitrile as not eye irritant, with a probability to cause eye irritation equal to 0.31. ACD/Percepta displays up to 5 most similar structures from the training set along with experimental results. The information on analogues was used to assess the reliability of the prediction, since it illustrates how the test compound is represented in the training set.

Five compounds were identified as analogues of Phenyl(pyridin-2-yl)acetonitrile. With similarity greater than 0.5. However, these training compounds exhibit experimental Draize test results that do not agree with the predicted value. Based on this information, ACD/Percepta prediction for Phenyl(pyridin-2-yl)acetonitrile was assessed as borderline reliable.

Toxtree did not provide any prediction for the eye irritation of the target Phenyl(pyridin-2-yl)acetonitrile, since the target does not fulfil

any inclusion rule nor exclusion rule.

Justification for selection of skin irritation / corrosion endpoint:
Skin irritation was estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.

Justification for selection of eye irritation endpoint:
Eye irritation was estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.

Justification for classification or non-classification

The two predictors were employed in order to apply a weight of evidence approach to enhance the reliability of the prediction.

Since Toxtree did not provide any prediction, based on ACD/Percepta prediction it was concluded that the target Phenyl(pyridin-2-yl)acetonitrile is predicted as NOT SKIN IRRITANT and NOT EYE IRRITANT, and the prediction was assessed as borderline reliable.