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Physical & Chemical properties

Partition coefficient

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Description of key information

It is proposed to calculate the octanol-water partition coefficient considering : 
- the mean prediction values for each CHIMEXANE NV constituent estimated with three QSARs, KowWin (v1.68), CLogP (Bio-Loom V1.5) and Vega Log P (V1.0.4) and
- the distribution of each constituent.
Based on these considerations, the Log Kow for CHIMEXANE NV was predicted to be 3.757.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.757

Additional information

Raw data and mean prediction values for each CHIMEXANE NV constituent :

Internal Code  Formula KowWin (V1.68) CLogP (Bio-Loom V1.5) Vega Log P (V1.0.4) Log Kow mean value
C15(n=1) C15H32O3 4.25 4.247 3.72 4.074
C18(n=2) C18H38O5 3.78 3.333 3 3.359
C21(n=3) C21H44O7 3.31 2.419 2.2 2.65

Calculated Log Kow for CHIMEXANE NV considering the distribution of each constituent :

Internal Code  Distribution % Predicted LogKow* Constituent contribution**
C15(n=1) 62.95 4,074 2.564
C18(n=2) 29.8 3.359 1.001
C21(n=3) 7.25 2.65 0.192
CHIMEXANE NV 100 3.757

* Predicted LogKow equal to mean value from each QSAR prediction model.

** Constituent contribution = Predicted LogKow x Distribution %

Another way to present the results is the % of CHIMEXANE NV constituents for a given LogKow range :

Log Kow range % of constituent
LogKow < 3 7.25
3≤LogKow<4.5 92.75
4.5≤LogKow<6 -
6≤LogKow<8 -
8≤LogKow -

The predicted result is adequate for environmental risk assessment purpose.