Benzonitrile, 4-bromo-2-chloro-

Long-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

long-term toxicity to aquatic invertebrates

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 chronic toxicity on Daphnia was estimated by using ECOSAR.
ECOSAR predicts the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured. Most SAR calculations in the ECOSAR Class Program are based upon the octanol/water partition coefficient (Kow). The reliability of ECOSAR predictions is evaluated in terms of descriptor range (Kow range) and MW.

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

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

other: in silico predictions

Results and discussion

Effect concentrations

Dose descriptor:

other: Chronic Value

Effect conc.:

1.55 mg/L

Remarks on result:

other: Moderate Reliable

Any other information on results incl. tables

ECOSAR ChV (mg/L) = 1.55

LogKow = 3.7

MW range = 41 - 565

max LogKow = 8

Reliability assessment: moderate

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC).Predictions provided by ECOSAR are not supported by a specific parameter for reliability assessment, however the MW range of the training set compounds and a LogKow cut-off equal to 8.0 are used to define the limits of the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:

ECOSAR assigned the target chemical 4-bromo-2-chlorobenzonitrile to the class of Neutral organics. Based on the Neutral organics QSAR equation, ECOSAR predicted for the 4-bromo-2-chlorobenzonitrile compound a chronic toxicity (ChV) to Daphnia equal to 1.55 mg/L. Based on MW range and the logKow cut-off, 4-bromo-2-chlorobenzonitrile falls inside the applicability domain of the model.