Benzonitrile, 4-bromo-2-chloro-

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:

4-bromo-2-chlorobenzonitrile

EC Number:

679-039-6

Cas Number:

154607-01-9

Molecular formula:

C7H3BrClN

IUPAC Name:

4-bromo-2-chlorobenzonitrile

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
NOT EYE IRRITANT Borderline Reliable	NOT EYE IRRITANT	NOT EYE IRRITANT Borderline 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.Predictions provided byACD/Eye Irritation probabilistic modelare not supported by a specific parameterfor reliability assessment.

ACD/Percepta Probability to cause moderate or stronger rabbit eye irritation	ACD/Percepta prediction	Reliability assessment
0.36	NOT EYE IRRITANT	BORDERLINE RELIABLE

ACD/Percepta predicted 4-bromo-2-chlorobenzonitrile as NOT eye irritant, with a probability to cause eye irritation equal to 0.36.Two training compounds ( Chlorothalonil and 1-Chloro-2-(dichloromethyl)benzene ) with similarity greater than 0.5 with respect to the target 4-bromo-2-chlorobenzonitrile were found characterized by inconsistent test results. Thus, the prediction was assessed as borderline reliable.

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)), based on physicochemical property exclusion rules and structural inclusion rules. Toxtree predicted the target 4-bromo-2-chlorobenzonitrile as NOT eye irritant, since the target does not fulfil any inclusion rule while it meets the rule related to compounds containing Carbon (C), Hydrogen (H), Oxygen (O), Nitrogen (N) and Halogen (Hal) atoms with aqueous solubility < 0.1 g/L (target EPISuite/WSKOWWIN estimated aqueous solubility = 0.05 g/L)

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: expert judgment

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. The two predictors were in agreement, leading to the conclusion that the target 4-bromo-2-chlorobenzonitrile is predicted as NOT EYE IRRITANT. The prediction was assessed as borderline reliable.