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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: OECD Guidelines for Testing of Chemicals, Section 1 – Physical-Chemical Properties No: 105 “Water Solubility”
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: SOP corresponding to Council Regulations EC No 440/2008, Guideline Part A – Methods for the Determination of Physico-Chemical Properties, A.6. “Water Solubility”
Deviations:
no
Principles of method if other than guideline:
To determine the octanol solubility of the test item, the shake flask method according to OECD Guideline 105 and EC Guideline A.6 can be used:
In a preliminary test, the octanol solubility of the test item was found to be approximately 186 mg/L.
For the main test, a quantity of the test item necessary for saturation is dissolved in octanol. The vessels are stoppered and stirred on a magnetic stirrer for 24 h, 48 h and 72 h at 30 °C in a temperature controlled water bath. Following this procedure, the temperature is reduced to 20 °C and is kept in the temperature controlled water bath for another 24 h. After phase separation by filtration with a disposable syringe filter and/or centrifugation, the concentration of the test item in the aqueous test solutions is determined.
Remark: Since the test item is not soluble in the most organic solvents in sufficient quantity the concentration of the test item in octanol were determined by Zn analysed via ICP-MS.
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Batch number: CN61204501
Date of receipt: 2017-03-02
Expiry date: 2017-12-04 (The test item was not used after expiry date)
Analytical method:
mass spectrometry
Type:
log Pow
Partition coefficient:
3.4
Temp.:
20 °C
Remarks on result:
other: mean of three different test item concentrations

Results of single determinations and mean value

 Octanol solubility test at 20 °C  Concentration of Zn in octanol solution 1/2  Concentration of Zn in octanol solution 2/2  Mean value
 Flask A [mg/kg]  36  36  36
 Flask B [mg/kg]  28  35  32
 Flask C [mg/kg]  35  35  35
 Overall mean  -  -  34

The relative standard deviation between the single determinations is < 15 %. The validity criteria have therefore been met.

The determined concentrations in mg/kg were used to determine the octanol solubility in mg/L using a density of octanol of 0.817 kg/L.

The content of Zn in the test item was 17.5 %.

The test item has a theoretical concentration of Zn of 14.3 %.

Additionally ZnO could be determined and the content was calculated to be 4 %. The purity of the test item was 95.5 %. Therefore the corrected Zn content is 16.7 %.

Partition coefficients based on different Zn contents

 Content of Zn used for evaluation [%]  17.5*  14.3**  16.7***
 Determined concentration of the test item in the octanol solutions [mg/L]  160  196  168
 Determined log Kow  3.4  3.4  3.4

* Overall Zn content

** Theoretical Zn content

*** Overall Zn content corrected by determined purity (95.5 %)

Conclusions:
The octanol solubility of the test item Vulkacit P Extra N was determined based on the shake flask method at 20 °C according to OECD 105 and shows a value of 3.4 for log Kow.
Executive summary:

The octanol solubility of the test item Vulkacit P Extra N was determined based on the shake flask method at 20 °C according to OECD 105.

The test item concentration in the octanol test solutions was obtained by determination of the zinc (Zn) content via ICP-MS analysis. In combination with the water solubility the octanol solubility was used to determine the partition coefficient theoretically.

By means of different calculation approaches the octanol solubility of the test item was found to vary between 160 and 196 mg/L.

Results of octanol solubility and determination of partition coefficient:

 Content of Zn used for evaluation [%]  17.5*  14.3**  16.7***
 Determined concentration of the test item in the octanol solutions [mg/L]  160  196  168
 Determined log Kow  3.4  3.4  3.4

* Overall Zn content

** Theoretical Zn content

*** Overall Zn content corrected by determined purity (95.5 %)

The water solubility was determined to be 0.07 mg/L.

The partition coefficient was calculated by the following equation: Log Kow = c(octanol)/c(water)

Description of key information

The octanol solubility of the test item Vulkacit P Extra N was determined based on the shake flask method at 20 °C according to OECD 105.

The test item concentration in the octanol test solutions was obtained by determination of the zinc (Zn) content via ICP-MS analysis. In combination with the water solubility the octanol solubility was used to determine the partition coefficient theoretically.

By means of different calculation approaches the octanol solubility of the test item was found to vary between 160 and 196 mg/L.

Results of octanol solubility and determination of partition coefficient:

 Content of Zn used for evaluation [%]  17.5*  14.3**  16.7***
 Determined concentration of the test item in the octanol solutions [mg/L]  160  196  168
 Determined log Kow  3.4  3.4  3.4

* Overall Zn content

** Theoretical Zn content

*** Overall Zn content corrected by determined purity (95.5 %)

The water solubility was determined to be 0.07 mg/L.

The partition coefficient was calculated by the following equation: Log Kow = c(octanol)/c(water)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.4
at the temperature of:
20 °C

Additional information