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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22 December 2008 to 17 February 2009
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
Food and Consumer Product Safety Authority, Den Haag, Netherlands
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
4.9
Temp.:
25 °C
pH:
ca. 7

Calculation method

The Pow of the test substance was calculated to be 3.4 x 105 (log Pow 5.53) using the Rekker calculation method.

No pKa values were calculated for acidic and basic groups in the molecular structure of the test substance.

 

HPLC Method

The results of the HPLC method are given in the following table.

Substance

tr,1

[minutes]

tr,2

[minutes]

mean tr

[minutes]

log Pow

Pow

Peak area

[%]

 

 

 

 

 

 

 

Formamide

1.148

1.143

1.146

 

 

 

 

 

 

 

 

 

 

Ethylmethylketone

1.357

1.357

 

0.3

 

 

Benzylalcohol

1.461

1.475

 

1.1

 

 

Toluene

3.367

3.384

 

2.7

 

 

1,4-Dichlorobenzene

4.506

4.524

 

3.4

 

 

1,2,4-Trichlorobenzene

7.483

7.504

 

4.2

 

 

Dibenzyl

10.013

10.039

 

4.8

 

 

Fluoranthene

14.917

14.949

 

5.1

 

 

 

 

 

 

 

 

 

Test item peak1

1.514

1.516

1.515

1.0

9.5 x 10°

0.58

Test item peak2

12.679

12.683

12.681

4.9

7.9 x 104

99

 

 

 

 

 

 

 

In the chromatogram of the test substance solution, one large test substance peak and one small test substance peak were observed. The large peak (at 12 minutes) was considered to derive from the major component of the test substance and the small peak (at 1.5 minutes) was probably from an impurity. This was confirmed by comparing two others chromatograms obtained with substances solutions at different concentrations

The equation of the regression line was: log k' = 0.382 x log Pow - 0.865 (r = 0.994, n = 14).

Conclusion

The partition coefficient of the test substance at 25 °C and pH ca. 7 was log Pow = 4.9 according to OECD Guideline 117.

Description of key information

log Pow = 4.9 at 25 °C and pH ca. 7 (OECD Guideline 117, HPLC method)

Key value for chemical safety assessment

Log Kow (Log Pow):
4.9
at the temperature of:
25 °C

Additional information

As supporting information. a QSAR calculation performed with EPI Suite KOWWIN software v 1.68 resulted in a log Pow of 5.05. This value is similar to experimentally determined one and supports the final results.