Benzonitrile, 2-chloro-4-[1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl]-

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-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 acute toxicity on Daphnia was estimated by using ACD/Percepta, ECOSAR and Vega predictor.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

2-chloro-4-[1-(oxan-2-yl)-1H-pyrazol-5-yl]benzonitrile

EC Number:

941-996-5

Cas Number:

1297537-35-9

Molecular formula:

C15H14N3ClO

IUPAC Name:

2-chloro-4-[1-(oxan-2-yl)-1H-pyrazol-5-yl]benzonitrile

Test organisms

Test organisms (species):

Daphnia magna

Results and discussion

Effect concentrations

Dose descriptor:

LC50

Effect conc.:

3.6 mg/L

Remarks on result:

other: Consensus (moderate reliable)

Any other information on results incl. tables

ACD/Percepta provided a prediction of LC₅₀equal to 0.54 mg/L. The prediction was assessed as not reliable being the reliability index equal to 0.22.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. No training compound was identified as analogues of 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile.This consideration explained the unreliability of the prediction.

ECOSAR

ECOSAR assignedthe target chemical 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile to the class of Pyrazoles/Pyrroles. Based on the Pyrazoles/Pyrroles QSAR equation, ECOSAR predicted for the 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile compound an acuteLC₅₀to Daphnia equal to 3.60mg/L.Based onMW range and logKow cut-off, it was assumed that 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrilefallsinside the applicability domain of the model.

ECOSAR predictions are illustrated in Table:

 

Name	ECOSAR Class	ECOSAR (Daphnia 48 hr) LC50 (mg/L)	LogKow*	Applicability domain	Reliability assessment
2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile	Pyrazoles/Pyrroles	3.60	3.63	MW range: 126-360 max LogKow = 5.0	MODERATE RELIABLE

Applicant's summary and conclusion

Conclusions:

In the consensus assessment only reliable predictions are to be taken into account. ACD/Percepta prediction was assessed as not reliable, while ECOSAR prediction was considered moderate reliable. Thus, based on ECOSAR prediction, an acute 48-h LC50 in Daphnia equal to 3.60 mg/L was estimated for 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile and the prediction was assessed as moderate reliable.