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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:
08 February 2013 to 04 March 203
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted in accordance with international guidelines, and in accordance with GLP. All relevant validity criteria were met.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
35 °C
pH:
7

Partition Coefficient Calculations

Reference Substance

Log Pow

tR1

tR2

tRm

k

Log k

Thiourea

62-56-6

-

2.067

2.067

2.07

-

-

Benzyl alchohol

100-51-6

1.1

2.574

2.574

2.57

0.245

-0.610

Benzene

71-43-2

2.1

3.846

3.847

3.85

0.861

-0.065

Toluene

108-88-3

2.7

4.873

4.875

4.87

1.358

0.133

1,4-dichlorobenzene

106-46-7

3.4

6.111

6.114

6.11

1.957

0.292

Cumene

98-82-8

3.7

7.495

7.499

7.50

2.627

0.419

1,2,4-trichlorobenzene

4.2

9.387

9.393

9.39

3.543

0.549

Fluoranthene

206-44-0

5.1

16.135

16.141

16.14

6.807

0.833

tR1, tR2, tRm : retention time (1st measurement, 2nd measurement, average)

k = (tR/t0)-1: capacity factor, t0: "dead time", i.e. retention time of thiourea

 

 

tR

k

Log k

Log Pow

Peak 1, impurity

tR1

9.972

3.8244

0.5826

4.2

Peak 1, impurity

tR2

9.933

3.8055

0.5804

4.2

Peak 1, impurity

tRm

9.953

3.8149

0.581

4.2

 

 

 

 

 

 

Peak 2, test item

tR1

11.964

4.7881

0.6802

4.5

Peak 2, test item

tR2

11.961

4.7866

0.6800

4.5

Peak 2, test item

tRm

11.963

4.7874

0.6801

4.5

 

 

 

 

 

 

 

aR1

aR2

aRm

 

 

 

Peak 1, impurity

13922.70

16123.40

1.8

 

 

 

Peak 2, test item

842243.23

838984.80

98.2

 

 

 

aR1, aR2, aRm: peak area (1st measurement, 2nd measurement, average relative peak area)

k = (tR/t0)-1: capacity factor, t0: "dead time", i.e. retention time of thiourea

Linear regression parameters: log Pow = a * log k + b

Correlation coefficient r = 0.9855

a = 2.8369

b = 2.5572

Conclusions:
The n-octanol/water partition coefficient was determined to be log Pow = 4.5
Executive summary:

The n-octanol/water partition coefficient of the test item was determined by reverse phase high performance liquid chromatography according to the OECD Guidelines for Testing of Chemicals, Method No. 117. The n-octanol/water partition coefficient was determined to be log Pow = 4.5.

Description of key information

Log Pow = 4.5 (35 °C); OECD 117; Anon (2013)

Key value for chemical safety assessment

Log Kow (Log Pow):
4.5
at the temperature of:
35 °C

Additional information

The n-octanol/water partition coefficient of the test item was determined by reverse phase high performance liquid chromatography according to the OECD Guidelines for Testing of Chemicals, Method No. 117. The n-octanol/water partition coefficient was determined to be log Pow = 4.5 (35 °C).

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