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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:
Experiment start date - 31 May 2006; Experiment completion date - 03 June 2006; Study completion - 20 July 2006
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:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Principles of method if other than guideline:
In the preliminary test, a very good solubility in water and a poor solubility in n-octanol were found indicating a partition coefficient below -2. Hence, a main test according to OECD Guidelines 107/117 (either HPLC or flask shaking method) could not be applied. Therefore, the partition coefficient of FAT 40825/A was estimated using the solubility data in n-octanol from the pre-test and the water from the main test.
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identity: FAT 40825/A
Batch number: CHU 297 / BOP 04/05
Purity: Organic part (Na-salt): approx. 83.7 %; All coloured components: approx. 80.54 %; Main component: approx. 59.1 %.
Appearance: Solid, black powder
Storage conditions: At room temperature at about 20 °C
Expiration date: December 31, 2010
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
<= -4.7
Temp.:
20 °C
Remarks on result:
other: Calculated from the individual solubilities in n-octanol and in water
Conclusions:
The partition coefficient, log POW, of FAT 40825/A was calculated from the individual solubility in n-octanol and in water, respectively, to be: ≤-4.7.
Executive summary:

Neither the HPLC-method according to OECD Guideline No. 117 nor the flask-shaking method according to OECD Guideline No. 107 were applicable for the determination of the partition coefficient of FAT 40825/A. Thus, the log POW-value for the test item was estimated from its solubility in n-octanol and in water, respectively. In the present study, the n-octanol solubility of FAT 40825/A was determined to be about 6.6 µg/ml. The water solubility of FAT 40825/A was found to be at least 341 g/l at room temperature. In conclusion, the partition coefficient, log POW, of FAT 40825/A was calculated from the individual solubility in n-octanol and in water, respectively, to be: ≤-4.7.

Description of key information

The partition coefficient, log POW, of FAT 40825/A was calculated from the individual solubilities in n-octanol and in water, respectively, to be:<= -4.7.

Key value for chemical safety assessment

Log Kow (Log Pow):
-4.7
at the temperature of:
20 °C

Additional information

Neither the HPLC-method according to OECD Guideline No. 117 nor the flask-shaking method according to OECD Guideline No. 107 were applicable for the determination of the partition coefficient of FAT 40825/A. Thus, the log POW-value for the test item was estimated from its solubility in n-octanol and in water, respectively. In the present study, the n-octanol solubility of FAT 40825/A was determined to be about 6.6 µg/ml. The water solubility of FAT 40825/A was found to be at least 341 g/l at room temperature. In conclusion, the partition coefficient, log POW, of FAT 40825/A was calculated from the individual solubilities in n-octanol and in water, respectively, to be:≤ -4.7.