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

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:

ACD/Percepta model for acute oral toxicity on rat provides LD50 predictions for rats by oral administration route, based on the GALAS methodology. Reliability of predictions is estimated in terms of reliability index (RI), which ranges from 0 to 1 and takes into account the similarity of the 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile with the training set compounds and the consistency of experimental values for similar compounds.

GLP compliance:

no

Test type:

other: in silico prediction

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 animals

Species:

rat

Administration / exposure

Route of administration:

oral: unspecified

Results and discussion

Effect levels

Dose descriptor:

LD50

Effect level:

2 000 mg/kg bw

Remarks on result:

other: RI 0.63 Moderate reliable

Any other information on results incl. tables

For 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile,ACD/Percepta provided an LD₅₀prediction equal to 2000 mg/kg, and the prediction is assessed as moderate reliable being the reliability index equal to 0.63. 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 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile. These training compounds exhibit moderate similarity with respect to 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile (similarity index ranging from 0.72 to 0.74), meaning that the 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile compound is moderately represented in the training set of the model, and experimental LD₅₀values ranging from 1200 mg/kg (3-Cyanopyridine) to 3900 mg/kg (p-Isopropylbenzonitrile).

Applicant's summary and conclusion

Conclusions:

The ACD/Percepta Acute Toxicity predictor was employed, which provided a moderate reliable LD50 prediction equal to 2000 mg/kg on rat.