Benzonitrile, 4-bromo-2-chloro-

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion

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

Year:

2014

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 skin irritation are illustrated in the following Table .

ACD/Percepta prediction	Toxtree prediction	Consensus prediction
NOT SKIN IRRITANT Moderate Reliable	NOT SKIN IRRITANT	NOT SKIN IRRITANT Moderate Reliable

ACD/Percepta model for skin irritation estimates the potential of a chemical to cause skin irritation in a standard rabbit Draize test. It calculates the probability for a chemical to cause moderate or above irritation to skin of rabbit at a standard dose of 100 and 500 mg, respectively.Predictions provided byACD/Skin Irritation probabilistic modelare not supported by a specific parameterfor reliability assessment.

ACD/Percepta Probability to cause moderate or stronger rabbit skin irritation	ACD/Percepta prediction	Reliability assessment
0.35	NOT SKIN IRRITANT	MODERATE RELIABLE

ACD/Percepta predicted 4-bromo-2-chlorobenzonitrile as NOT skin irritant, with a probability to cause skin irritation equal to 0.35. Two training compounds ( Chlorothalonil e 1-Chloro-2-(dichloromethyl)benzene) with similarity greater than 0.5 with respect to the target 4-bromo-2-chlorobenzonitrile were found characterized by consistent negative test results. Thus, the prediction was assessed as moderate reliable.

Toxtree predicts the skin irritation caused by a chemical according to the EU risk phrases (R34: Causes burns; R35: Causes severe burns; R38: Irritating to skin), based on physicochemical property exclusion rules and structural inclusion rules. Toxtree predicted the target 4-bromo-2-chlorobenzonitrile as NOT skin 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 skin 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 SKIN IRRITANT. The prediction was assessed as moderate reliable.