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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.3
Temp.:
25 °C
Remarks on result:
other: neutral pH
Details on results:
Calculation method:
Calculation of the Pow: The Pow of the test substance was calculated to be 2884 ± 103 (log Pow 3.46) using the Rekker calculation method.

Calculation of the pKa:
The following pKa values in the logarithm range of 1-14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:

Acidic
RRCHOH pKa 13.2
No pKa values for basic groups in the molecular structure of the test substance in the logarithm range of 1-14 were calculated.

Table 1:  Pow of the test substance

Substance

tr,1
[min]

tr,2
[min]

mean tr
(n=2)

log Pow

Pow

Area
%

 

 

 

 

 

 

 

Formamide (t0)

1.138

1.136

1.137

 

 

 

 

 

 

 

 

 

 

Nitrobenzene

2.015

2.010

2.013

1.9

 

 

Toluene

3.371

3.363

3.367

2.7

 

 

Bromobenzene

3.596

3.586

3.591

3.0

 

 

1,4-Dichlorobenzene

4.506

4.494

4.500

3.4

 

 

Biphenyl

6.327

6.312

6.320

4.0

 

 

1,2,4-Trichlorobenzene

7.475

7.457

7.466

4.2

 

 

 

 

 

 

 

 

 

Test substance

4.115

4.115

4.115

3.3

1.8 x 103

98.9

Impurity

5.678

5.677

5.678

3.8

5.9 x 103

1.1

 

 

 

 

 

 

 

Conclusions:
The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.
Executive summary:

The HPLC method was chosen for the determination of the partition coefficient of PURASOLV®EHL (2-ethylhexyl-S-lactate).

The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.

Description of key information

The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.3
at the temperature of:
25 °C

Additional information

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