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Administrative data

Link to relevant study record(s)

Description of key information

The octanol-water partition coefficient (LogKow or LogP) was estimated by using three different predictors: ACD/Percepta LogP Classic, ACD/Percepta LogP GALAS and KOWWIN predictors. 

Key value for chemical safety assessment

Log Kow (Log Pow):
3.46

Additional information


Name

ACD/logP Classic

ACD/logP GALAS

KOWWIN LogP

Consensus LogP prediction

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

2.17 ±0.54

(not reliable)

3.34

(high reliable)

3.63

(moderate reliable)

3.46

(high reliable)

The octanol-water partition coefficientofthe target2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile was estimated by using three different predictorsin order to apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only reliable predictions are to be taken into account.

The consensus prediction was computed as the weighted mean among the two predictors, i.e. ACD/LogP GALAS and EPI Suite/KOWWIN. ACD/LogP GALAS prediction was weighted more (0.6) than EPI Suite/KOWWIN (0.4) because its reliability is assessed in more details.For thetarget2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile the consensus assessment led to a high reliable LogKow prediction of 3.46.