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EC number: 243-019-1 | CAS number: 19395-39-2
The prediction results of eye irritation are illustrated in the Table:
ACD/Percepta model for eye irritation estimates the potential of a chemical to cause eye irritation in a standard rabbit Draize test. It calculates the probability for a chemical to cause moderate or above irritation to eye of rabbit at a standard dose of 100 and 500 mg, respectively. It lists all the rules that are applicable and are used in the calculation, it highlights the structural fragments corresponding to the listed rules on the molecule of interest and it provides a list of up to five most similar structures from the training set with the experimental values of their standard Draize test result and references.
ACD/Percepta predicted 2-phenyl-2-piperidin-2-ylacetamide as eye irritant, with a probability to cause eye irritation equal to 0.54. However, this prediction is considered of little reliability since the target compound is not represented in the model training set (no training compounds with similarity greater than 0.5 with respect to the target were found).
Toxtree predicts the eye irritation caused by a chemical according to the EU risk phrases (R34: Causes burns; R35: Causes severe burns; 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)). Toxtree predicts the eye irritation caused by a chemical based on physicochemical property exclusion rules and structural inclusion rules. Physicochemical exclusion rules depend on: molecular weight, LogP, melting point, water solubility, lipid solubility and surface tension. Toxtree prediction for the target compound resulted to be unknown, since the target nor fulfil any exclusion rule nor meet any structural inclusion rule.
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