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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:
Study initiation date: 2 December 2009 Study completion date: 16 March 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
adopted on 13 April 2004
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
Directive 92/69/EEC, Official Journal L 383 A 1992
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.8
Temp.:
25 °C
pH:
3
Type:
Pow
Partition coefficient:
63
Temp.:
25 °C
pH:
3

Summary of the results of the HPLC measurements of the reference compounds and the test item:

Sample no.1)

tR1

[min]

tR2

[min]

tR

[min]

k'

log k'(x)

log Pow (y)

0

1.16

1.16

1.16

 

 

1

1.78

1.78

1.78

0.534

-0.272

0.32)

2

2.32

2.32

2.32

1.000

0.000

1.42)

3

2.91

2.91

2.91

1.509

0.179

1.82)

4

3.50

3.50

3.50

2.017

0.305

1.92)

5

5.57

5.57

5.57

3.802

0.580

2.12)

6

5.89

5.89

5.89

4.078

0.610

2.42)

7

7.24

7.24

7.24

5.241

0.719

2.72)

Test item

3.37

 

 

1.905

0.280

1.7523)

Test item

 

3.37

 

1.905

0.280

1.7523)

Mean value

 

 

 

 

 

1.8

1) For the names of the reference compounds see materials section above!

2) Results from the OECD guideline for the testing of chemicals No. 117: "Partition Coefficient (noctanol/ water), HPLC method" (13 April 2004).

3) Interpolated from linearized function log Pow = f(log k' ) of the calibration data.

The log Pow values of the test item fall within a range of +/- 0.1 units, thus the test is satisfactory.

Linear regression function applied for log Pow calculation:

y= 2.0792 * X + 1.1700

y: log Pow;

X: log k'

correlation coefficient: r = 0.9584

Conclusions:
Partition coefficient n-octanol / water (Pow): Pow = 63 / log Pow = 1.8 at 25°C
Executive summary:

The partition coefficient n-octanol / water (Pow) of the test item was determined according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method. Partition coefficient n-octanol / water (Pow): Pow = 63 / log Pow = 1.8 at pH 3.0 and a temperature of 25°C.

The test(s) used to generate this report was(were) carried out in compliance with the principles of Good Laboratory Practice (GLP) in accordance with the currently valid German Chemical Substance Act (Chemikaliengesetz – ChemG), the underlying Commission Directive 2004/10/EC of 11 February 2004 and the relevant OECD decision of the council on 26 November 1997 and that the results fully reflect those found in the study.

Description of key information

Partition coefficient n-octanol water (Pow; OECD 117) = 63; log Pow = 1.8 at pH 3.0 and T= 25°C

Key value for chemical safety assessment

Log Kow (Log Pow):
1.8
at the temperature of:
25 °C

Additional information

The partition coefficient n-octanol / water (Pow) of the test item was determined compliant with GLP according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the HPLC method.

Partition coefficient n-octanol / water (Pow): Pow = 63 / log Pow = 1.8 at pH 3.0 and a temperature of 25°C.

Based on a pKa of 4.8 (20°C), this Pow corresponds to the neutral, non-dissociated compound.