Benzonitrile, 4-bromo-2-chloro-

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

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:

The acute oral toxicity on mouse was estimated by using ACD/Percepta predictor. The prediction is provided
with the reliability index (RI) which estimates the reliability of the prediction. The reliability index takes into
account the similarity of the tested compound with the training set compounds and the consistency of
experimental values for similar compounds. It ranges from 0 to 1: if the RI is less than 0.3 the prediction has
to be considered not reliable while if RI is more than 0.5 the prediction is considered reliable.

GLP compliance:

no

Test type:

other: in silico predictions

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

Test animals

Species:

mouse

Administration / exposure

Route of administration:

oral: unspecified

Results and discussion

Effect levels

Dose descriptor:

LD50

Effect level:

520 mg/kg bw

Remarks on result:

other: RI 0.67 Moderate reliable

Any other information on results incl. tables

For 4-bromo-2-chlorobenzonitrile,ACD/Percepta provided an LD₅₀prediction equal to 520 mg/kg, and the prediction was assessed as moderate reliable being the reliability index equal to 0.67. ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results. The information on the structurally similar compounds in the training set was used to further assess the reliability of the prediction. Five compounds were identified as analogues of 4-bromo-2-chlorobenzonitrile. These training compounds exhibit moderate to high similarity with respect to 4-bromo-2-chlorobenzonitrile (similarity index ranging from 0.67 to 0.96), meaning that 4-bromo-2-chlorobenzonitrile compound is well represented in the training set of the model, and experimental LD50 values ranging from 240 mg/kg (4-Bromobenzonitrile) to 2100 mg/kg (Diclobenil) These considerations explained the moderate reliability of the prediction.

Applicant's summary and conclusion

Conclusions:

ACD/Percepta provided a prediction of LD50 (mg/kg) equal to 520 mg/kg, the prediction is moderate reliable