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Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: MH-12/2014

Analytical method:

other: Concentration were quantified with absorbance vs concentration.

Key result

Type:

log Pow

Partition coefficient:

-3.51

Temp.:

20 °C

Remarks on result:

other: pH not specified

Individual Results

Preliminary Visual Estimation of the n-octanol solubility

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

Table: Appearance of the test mixtures

Amount of test item in mg	Volume in ml	Total volume in ml	Stirring time	Appearance of mixture
1	5	5	60 min	undissolved
1	10	10	60 min	undissolved
1	20	20	60 min	dissolved

 

Calculation of the partition coefficient log Pow from the preliminary tests

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

 

P ow = cs octanol /cs water

 

s= saturation

 

With the data obtained from the experiments in chapter 3.5.1 (cs > 50 mg/l) and in the preliminary test (water solubility: cs = 257 g/l) the partition coefficient was calculated as log POW -3.7. Due to the fact, that the estimated log Pow is below -2.0, the partition coefficient n-octanol/water has to be estimated from the individual solubility in water and n-octanol.

 

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

Table: Solubility of the test item –experiments A to D

Experiment	A	B	C	D(blank)
Amount of test item (mg)	100	100	100	--
Stirring time at 30°C (h)	24	48	72	72
Aliquot of the flasks (ml)	1	1	1	1
End volume (ml)	10	10	10	10
Measured concentration (μg/ml)	8.6	7.3	8.1	--
Solubility (mg/l)	86	73	81	--

 

Table: Concentrations of the standards for recheck:

n-octanol solubility

(average): 80 mg/l Standard	Measured concentration (μg/ml)	% Recovery
Sample C + Standard 2 (c= 7.8 μg/ml)	15.8	99.4
Sample C + Standard 3 (c= 10.4 μg/ml)	18.7	101.1

 

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: 80 mg/l.

By means of the flask method, the saturation concentration of the test item in water was determined to: 257 g/l

Table: Calculation of the partition coefficient from the individual solubility:

P ow = cs octanol /cs water	P ow	log P ow
80 mg/l / 257000 mg/l	3.11*10-4	-3.51

 

Conclusions:

The partition coefficient n-octanol/water of FAT 40069/D at 20 °C, from the individual solubility in water and n-octanol, was determined to be: log Pow -3.51

Executive summary:

The purpose of the study was determination of the partition coefficient n-octanol / water of the test item FAT 40069/D according to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method) and EU Method A.8 (Partition Coefficient). The partition coefficient n-octanol/water of FAT 40069/D at 20°C, from the individual solubility in water and n-octanol, was determined to be: log Pow -3.51

Description of key information

The partition coefficient, n-octanol/water of FAT 40069/D at 20 °C was determined to be -3.51.

Key value for chemical safety assessment

Log Kow (Log Pow):

-3.51

at the temperature of:

20 °C

Additional information

The determination of the partition coefficient n-octanol / water was performed according to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method) and EU Method A.8 (Partition Coefficient).