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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:
02 Dec - 09 Dec 2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
Partition coefficient of the test item was calculated based on the ratio of its water solubility and its octanol solubility (based on OECD 105).
Qualifier:
according to guideline
Guideline:
other: EU Method A.6. (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
2008
Qualifier:
equivalent or similar to guideline
Guideline:
other: Based on determination of ratio n-octanol solubility vs. aqueous solubility. Solubility determination accordingto OECD guideline 105, determination of octanol solubility based on principle of OECD guideline 105.
Deviations:
no
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Storage conditions: ambient temperature (10 to 30 °C), dry
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
-4.5
Temp.:
20 °C
Remarks on result:
other: pH not measured

Results
Table 1 – Preliminary visual estimation of n-octanol solubility

Amount of test item [mg]

Added volume of n-octanol [mL]

Total volume of n-octanol [mL]

Stirring time [h]

Appearance of mixture

13.2

10

10

2

Not dissolved

 

The solubility of the test item in n-octanol was: csn-octanol< 1.32 g/L (without correction for the purity).

Calculation of Partition Coefficient from Preliminary Test
The calculation was done with the result of the preliminary estimation of water solubility determined in the study reference [4.8 -1], i.e. cswater= 312 g/L and the csn-octanolvalue above. It was calculated to be: log POW< -2.4.


Due to the calculations, the partition coefficient was estimated based on the ratio of the solubilities in water and octanol.

Determination of solubility in n-octanol – Flask Method
The n-octanol solubility was calculated from the measured and unrounded concentration values (not from the rounded values given in table 2).

Table 2 – n-octanol Solubility Experiments of the Test Item

Experiment

24 h experiment

48 h experiment

72 h experiment

Blank experiment (72 h)

Test item amount [mg]

331.4

331.5

330.1

--

Octanol amount [mL]

50

Stirring time at 30 °C [h]

24

48

72

72

Dilution factor

10

Measured concentration [mg/L]

1.144
1.141

1.012
1.006

1.065
1.062

--/--

Mean concentration [mg/L]

1.142

1.009

1.064

--

n-octanol solubility [mg/L]

11.4

10.1

10.6

--

 

The n-octanol solubility of the test item at 20 °C was determined to be 11 mg/L (± 0.7 mg/L)

Calculation of Partition Coefficient from Individual Solubilities
In the study reference [4.8 -1], the water solubility of the test item at 20 °C was cswater= 312 g/L. Thus, the partition coefficient was calculated to be:

log POW= -4.5

Description of key information

log POW= -4.5 at 20 °C (OECD 105, Flask Method)

Key value for chemical safety assessment

Log Kow (Log Pow):
-4.5
at the temperature of:
20 °C

Additional information

Partition coefficient was determined based on the ratio of the individual solubilities of the test item in water and octanol. The individual octanol solubility was determined using the flask method.