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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 NB 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.
- the main components representing 89.7% of the substance, the concentration of each component was returned to 100%,
Based on these considerations, the Log Kow for CHIMEXANE NB was predicted to 5.55.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.55

Additional information

Row data and mean prediction values for each CHIMEXANE NB constituent :

Internal Code  Formula KowWin (V1.68) CLogP (Bio-Loom V1.5) Vega Log P (V1.0.4) Log Kow mean value
C18-1 (n=1) C21H42O3 6.9862 6.937 5.04 6.321
C18-1 (n=2) C24H48O5 5.6646 6.177 4.7 5.514
C18-1 (n=3) C27H54O7 4.343 5.416 3.92 4.560
C18-1 (n=4) C30H60O9 3.0214 4.655 3.15 3.609
C16 (n=1) C19H40O3 6.219 6.363 5.11 5.897
C16 (n=2) C22H46O5 4.8974 5.603 4.33 4.943
C18 (n=1) C21H44O3 7.2012 7.421 5.79 6.804
C18-2 (n=1) C21H40O3 6.7712 6.453 4.76 5.995
C18-2 (n=2) C24H46O5  5.4496 5.693  4.42  5.188 
C18 (n=2) C24H50O5  5.8796 6.661  5.847 

C18 (n=3)

C27H56O7

4.558   5.9  4.22  4.893
C18:2 (n=3) C27H52O7 4.128 4.932   3.19 4.083 
C18:1 (n=1)-Acetylated  C23H44O4  7.1852  7.834  5.85  6.956 
 C16 (n=3)   C25H52O7  3.5758  4.842  3.56  3.993 
C18:1 (n=2)-Acetylated  C26H50O6  6.27  7.073  5.06  6.134 
C18:1 (n=5)  C33H66O11  1.6998  3.894  2.38  2.658 
C18:1 (n=3)-Acetylated C29H56O8  4.9484  6.312  4.29  5.183

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

Internal Code 

Distribution % Predicted LogKow* Constituent contribution**   
C18:1 (n=1) 33.44 6.321 2.114
C18:1 (n=2) 26.98 5.514 1.488
C18 :1 (n=3) 14.05 4.560 0.641
C18 :1 (n=4) 4.24 3.609

0.153

C16 (n=1) 2.79 5.897 0.165
C16 (n=2) 2.68 4.943 0.132
C18 (n=1) 2.45 6.804 0.167
C18:2 (n=1) 2.34 5.995 0.140
C18:2 (n=2) 2.12

 5.188

0.110

C18 (n=2)

1.67

 5.847

0.098

C18 (n=3)  1.67 4.893  0.082
C18:2 (n=3)  1.67 4.083  0.068
C18:1 (n=1)-Acetylated  1.11 6.956  0.077
C16 (n=3)  1 3.993  0.040 
C18:1 (n=2)-Acetylated  0.67 6.134  0.041 
C18:1 (n=5)  0.67 2.658  0.018 
C18:1 (n=3)-Acetylated 0.45 5.183  0.023 
 Chimexane NB  100% 5.556   

* 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 NB constituents for a given LogKow range :

LogKow range % of constituent
LogKow < 3 0.67
3≤LogKow<4.5 6.91
4.5≤LogKow<6 85.84
6≤LogKow<8 6.58
8≤LogKow -

The related QPRFs were drafted accordingly.