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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:
2010-01-25
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Meets the requirements of GLP. There are no deviations from the recommended guideline.
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
Key result
Type:
log Pow
Partition coefficient:
4.148
Temp.:
22 °C
pH:
5.5
Details on results:
The chromatogram of the test substance gave three peaks, two main peaks and another small peak. The corresponding log POW were determined with 2.348 (peak 1), 3.896 (peak 2), and 4.148 (peak 3). Although area is not necessarily correlated to absolute concentration if a UV detector is used, it is believed that the test substance consists mainly of the third peak, indicating that the log Pow should be regarded as 4.148.

Reference Items:

The values for log K and log Pow of the reference items were presented in the following table:

Compound

log K

log Pow

Acetophenone

-0.2958

1.70

Naphthalene

0.4222

3.60

Diphenylether

0.5889

4.20

Phenanthren

0.7727

4.50

Fluoranthene

0.9359

4.70

Triphenylamine

1.2083

5.70

 

Correlation Results

Dead time was 1.508 ± 0.004 minutes, with RSD 0.24%.

The RSD of the retention times of the reference items lay all below 0.5 %.

Equation of the regression:

log k = 0.383 * log Pow - 0.95228979 (r2= 0.9904)

 

Test substance:

 The validity criteria and results (mean ± sd) are presented in the following table:

 

Peak

Parameter

Criterion

Found

Assessment

1

Range (Max - Min. log Pow)

< 0.1

0.005

valid

 

Value within Range of Ref. Items

1.70-5.70

2.348±0.003

valid

2

Range (Max - Min. log P0w)

<0.1

0.004

valid

 

Value within Range of Ref. Items

1.70-5.70

3.896±0.002

valid

3

Range (Max - Min. log P0w)

<0.1

0.006

valid

 

Value within Range of Ref. Items

1.70-5.70

4.148±0.004

valid

 

Conclusions:
The Partition Coefficient n-octanol/water calculated as log Pow for the test substance is 4.148.
Executive summary:

The Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method was carried out for the test substance. The calibration graph log Pow versus log k has been established with six references substances recommended in the OECD guideline 117. The dead time towas measured by using thio-urea as un-retained compound. Three injections were measured from the reference item mix, three injections from the test substance solution and again three injections from the reference item mix. The pH of the test substance solution was 5.5 and the assay temperature 22 ºC. The chromatogram of the test substance gave three peaks. The corresponding log Pow were determined with 2.348 (peak 1), 3.896 (peak 2), and 4.148 (peak 3). Although area is not necessarily correlated to absolute concentration if a UV detector is used, it is believed that the test substance consists mainly of the third peak, indicating that the log Pow should be regarded as 4.148.

Description of key information

Key study: Experimental result: Test according to OECD 117 and EU method A8. GLP study.

log Pow  4.148  at 22 °C and pH  5.5    

Key value for chemical safety assessment

Log Kow (Log Pow):
4.148
at the temperature of:
22 °C

Additional information

Key study: Experimental result: Test according to OECD 117 and EU method A8.
The Partition Coefficient n-octanol/water calculated as log Pow for the test substance is 4.148, at 22ºC and pH 5.5.