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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:
Experimental Starting Date 11/17/2015 - Experimental Completion 12/18/2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
photometric method
Key result
Type:
Pow
Partition coefficient:
313 868
Temp.:
20 °C
Remarks on result:
other: pH not specified
Key result
Type:
log Pow
Partition coefficient:
> 6.1
Temp.:
20 °C
Remarks on result:
other: pH not specified
Details on results:
Preliminary Visual Estimation of the n-Octanol solubility:
10 mg of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles.
According to this preliminary test the solubility of the test item in n-octanol is around 1 g/l (without correction of the purity).

Preliminary Visual Estimation of the n-Octanol solubility

10 mg of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles.

 Amount of the test item in mg

Volume in

ml 

Total volume in mL  Stirring time  Appearance of mixture 
 10 10  10  60 min  dissolved 

According to this preliminary test the solubility of the test item in n-octanol is around 1 g/l (without correction of the purity).

Calculation of the partition coefficient log Pow from the preliminary tests

The partition coefficient Pow may be estimated from the saturation concentrations in n-octanol and water by the following equation:

Pow = cs octanol / cs water

s: saturation

With the data obtained from the experiments in chapter 3.5.1 (csoctanol ~ 1 g/l) and the preliminary test (cswater = < 1,0 μg/l), the partition coefficient was calculated as log POW ~ 6.

Due to the fact that the estimated log Pow is above 4, the partition coefficient n-octanol/water has to be estimated from the individual solubilities in water and n-octanol

Determination of the solubility in the n-Octanol phase: Flask Method

 Experiment D (Blank) 
 Amount of test item (mg) 1000  1000  1000 
 Stirring time at 30 °C (h)  24 48  72  72 
 Measured concentration (mg/l)  6.5 6.3  7.0 
 Dilution  0,05ml/10ml  0,05ml/10ml 0,05ml/10ml   -
 n-Octanol solubility (g/l)  1.29 1.26  1.39   -

Solubility of the test item – experiments A to D

Average 3 experiments A to C: 1,31 g/l

 Standard Measured concentration (mg/L)   % Recovery
 Standard 2 (c=0,68 mg/l)  0.7 102.9 
 Standard 3 (c=1,36 mg/l)  1.4 102.9 
 Standard 5 (c=6,8 mg/l)  6.9 101.4 

Concentrations of the standards for recheck

The recovery range from 101,4 % to 102,9 % indicates a sufficient accuracy of the analytical method

Calculation of the partition coefficient log Pow from the individual solubilities

By means of the flask method, the saturation concentration of the test item in n-octanol was determined to: cs octanol = 1,31 g/l

By means of the flask method, the saturation concentration of the test item in water was determined to: cs water = < 1,0 μg/l

Pow = csoctanol / cswater: 1,31 g/l /< 0,000001 g/l

Pow = > 1313868,

log Pow = > 6,1

Conclusions:
The partition coefficient n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:
Pow = > 1313868
log Pow = > 6.1
Executive summary:

The n-octanol/water partition coefficient of the test item was evaluated in a study conducted according to the OECD Guideline 107.

The partition coefficient n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:

Pow = > 1313868

log Pow = > 6.1

Description of key information

The partition coefficent n-octanol / water of the test item at 20 °C was determined to:

Pow = > 1313868

log Pow = > 6.1

Key value for chemical safety assessment

Log Kow (Log Pow):
6.1
at the temperature of:
20 °C

Additional information

The n-octanol/water partition coefficient of the test item was evaluated in a study conducted according to OECD Guideline 107.

The partition coefficent n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:

Pow = > 1313868

log Pow = > 6.1