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Physical & Chemical properties

Partition coefficient

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Description of key information

According to the KowWin QSAR v1.68, the substance has a log Kow of 0.49 reflecting insignificant lipophilicity. Based on results for two very similar reference substances it is concluded that the result with the HPLC method (OECD TG 117) is about log Kow = 2.2, which still indicates insignificant bioaccumulation potential.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.2
at the temperature of:
23 °C

Additional information

In view of the complex molecular structure, the QSAR value of 0.49 calculated with the accepted method KowWin v1.68 is of limited precision. For a better fine tuning, the difference between the results obtained with KowWin v1.68 and with the OECD 117 HPLC method are presented for two substances with very similar structure: All non-hydrocarbon substituents are identical in number and structure. The only difference is the saturated hydrocarbon fragment in the centre of the molecules.

 

Hydrocarbon centre

OECD 117 HPLC

KowWin v1.68

Difference

Dodecanediyl

5.1

3.44

1.66

(Trimethyl)hexanediyl

3.55

1.78

1.77

Hexanediyl

 

0.49

 

 

For the reference substances, the HPLC result is about 1.7 higher than the KowWin v1.68 result. Accordingly it is estimated that the HPLC result for the target substance is log Kow approximately 0.5 + 1.7 = 2.2.