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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
29 June, 2009 - 6 August, 2009
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study has been performed according to OECD and/or EC guidelines, and according to GLP principles.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3
Temp.:
25 °C
pH:
ca. 7
Type:
Pow
Partition coefficient:
1 000
Temp.:
25 °C
pH:
ca. 7
Details on results:
The calculation method was used for a preliminary estimation. Calculation of the Pow: The Pow of the test substance was calculated to be 3.7 x 10E3 (log Pow 3.57) using the Rekker calculation method.

However, since the HPLC method is a more accurate method, the results of this method are reported.

In the chromatogram of the test substance solution, several peaks were observed. The large peak at about 22 minutes was considered to derive from the test substance. The peaks between 0 and 4 minutes were also observed in the chromatogram of the blank solution. Therefore, it was assumed that these peaks did not derive from the test substance.

The results of the HPLC method are given in the table 10:

Table 10: Pow at neutral pH

Substance

Tr,1

Tr,2

Mean tr(n=2)

Log Pow

Pow

Formamide (t0)

1.125

1.125

1.125

 

 

Ethylmethylketone

1.665

1.665

1.665

0.3

 

Benzylalcohol

2.518

2.510

2.514

1.1

 

Nitrobenzene

5.643

5.587

5.615

1.9

 

Toluene

16.262

16.080

16.171

2.7

 

Bromobenzene

21.042

20.753

20.898

3.0

 

1,4-dichlorobenzene

35.484

35.020

35.302

3.4

 

Test substance

21.986

21.918

21.952

3.0

1.0 x 103

The equation of the regresion line of the calibration curve of the log k' of the reference substances as function of log Pow was: log k' = 0.592 x log Pow-0.520 (r = 0.9991, n = 12).

Conclusions:
The results of the Rekker calculation method and the HPLC method differ more than 0.3 log units. Since the HPLC method is a more accurate method, the results of this method are reported.

The Pow and log Pow values of 2-sec-butylphenol at 25°C are 1.0x10E3 and 3.0, respectively.

Executive summary:

The partition coefficient of the substance 2 -sec-butylphenol was determined using the Rekker calculation method and the HPLC method. The results of the Rekker calculation method and the HPLC method differ more than 0.3 log units. Since the HPLC method is a more accurate method, the results of this method are reported. The method followed OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient) In the chromatogram of the test substance solution, several peaks were observed. The large peak at about 22 minutes was considered to derive from the test substance. The peaks between 0 and 4 minutes were also observed in the chromatogram of the blank solution. Therefore, it was assumed that these peaks did not derive from the test substance. The equation of the regresion line of the calibration curve of the log k' of the reference substances as function of log Powwas: log k' = 0.592 x log Pow-0.520 (r = 0.9991, n = 12).

The Pow and log Pow values of 2-sec-butylphenol at 25°C are 1.0x103 and 3.0, respectively.

Description of key information

Pow = 1000 at 25°C, pH ca. 7
log Pow = 3 at 25°C, pH ca. 7

Key value for chemical safety assessment

Log Kow (Log Pow):
3
at the temperature of:
20 °C

Additional information

The partition coefficient of the substance 2 -sec-butylphenol was determined using the Rekker calculation method and the HPLC method. The results of the Rekker calculation method and the HPLC method differ more than 0.3 log units. Since the HPLC method is a more accurate method, the results of this method are reported. The method followed OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient) In the chromatogram of the test substance solution, several peaks were observed. The large peak at about 22 minutes was considered to derive from the test substance. The peaks between 0 and 4 minutes were also observed in the chromatogram of the blank solution. Therefore, it was assumed that these peaks did not derive from the test substance. The equation of the regresion line of the calibration curve of the log k' of the reference substances as function of log Powwas: log k' = 0.592 x log Pow-0.520 (r = 0.9991, n = 12).

The Powand log Powvalues of 2-sec-butylphenol at 25 °C are 1.0x103and 3.0, respectively.