α-phenylpiperidine-2-acetamide

Eye irritation

Administrative data

Endpoint:

eye irritation

Remarks:

other: in silico predictions

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Report date:

2015

Materials and methods

Principles of method if other than guideline:

Estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

α-phenylpiperidine-2-acetamide

EC Number:

243-019-1

EC Name:

α-phenylpiperidine-2-acetamide

Cas Number:

19395-39-2

Molecular formula:

C13H18N2O

IUPAC Name:

2-phenyl-2-(piperidin-2-yl)acetamide

Results and discussion

Any other information on results incl. tables

The prediction results of eye irritation are illustrated in the Table:

ACD/Percepta prediction	Toxtree prediction	Consensus prediction
EYE IRRITANT Little Reliable	UNKNOWN	EYE IRRITANT Little Reliable

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 Probability to cause moderate or stronger rabbit eye irritation	ACD/Percepta prediction	Reliability assessment
0.54	EYE IRRITANT	LITTLE RELIABLE

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.

   

Applicant's summary and conclusion

Interpretation of results:

irritating

Remarks:

Migrated information with little reliability

Conclusions:

The eye irritation potential of the target chemical was predicted employing two different in silico approaches: the QSAR statistical model as provided by ACD/Percepta and the decision rule system provided by Toxtree. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. Since Toxtree model didn’t provide any prediction, based on ACD/Percepta prediction it was concluded that 2-phenyl-2-piperidin-2-ylacetamide is EYE IRRITANT, although the prediction is little reliable.