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EC number: 604-721-7 | CAS number: 150114-71-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 September 2001 to 14 November 2001
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Purity: 99.5%
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 1.59
- Temp.:
- 19 °C
- Remarks on result:
- other: unbuffered water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.201
- Temp.:
- 19 °C
- Remarks on result:
- other: unbuffered water
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.017
- Temp.:
- 19 °C
- pH:
- 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.76
- Temp.:
- 19 °C
- pH:
- 5
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.001
- Temp.:
- 19 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.87
- Temp.:
- 19 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.001
- Temp.:
- 19 °C
- pH:
- 9
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.96
- Temp.:
- 19 °C
- pH:
- 9
- Details on results:
- PRELIMINARY TEST
The preliminary log of the partition coefficient, based on the concentration of the test material in octanol and aqueous phases, were estimated to be 0.182, -1.73, -2.82, and -3.17 for the unbuffered, and pH 5, 7, and 9 buffered test systems, respectively. The test material concentration and tentative procedure used in the preliminary test were found to be adequate to quantitate test material in the octanol and aqueous phases.
METHOD VALIDATION TEST
The mean recoveries of test material as determined by HPLC analyses of the water saturated with octanol samples, at the two concentration levels, 2.51 and 0.402 mg/mL, ranged from 99.0 to 102 %. The mean recoveries of test material as determined by HPLC analyses of the octanol samples, at the two concentrations levels, 0.804 and 0.00201 mg/mL, ranged from 102 to 115 %.
These recoveries of test material from octanol and aqueous phases validate the procedure and the HPLC method used for quantitation of test material at the concentration range expected for the definitive test.
DEFINITIVE TEST
The standard curves used for the quantitation of test material in the aqueous and octanol phases showed linearity, with correlation coefficient values of greater than or equal to 0.999. The percent recovery of test material from the octanol pre-saturated with unbuffered and pH 5, 7, and 9 buffered water dose solutions was 99.3, 97.9, 98.8 and 99.8 %, respectively, of the nominal 1.24 mg/mL concentration.
The results were obtained for the partition coefficient of the test material between n-octanol and purified unbuffered water, and pH 5, 7, and 9 buffered water at 19 ± 1 °C. - Conclusions:
- Under the conditions of the study the partition coefficient of the test material was found to be 1.59 (log Pow = 0.201) in unbuffered water, 0.0172 (log Pow = -1.76) in pH 5 buffer solution, 0.00134 (log Pow = -2.87) in pH 7 buffer solution, and 0.00109 (log Pow = -2.96) in pH 9 buffer solution.
- Executive summary:
The partition coefficient of the test material was determined in a study which was conducted under GLP conditions and in accordance with the standardised guidelines EPA OPPTS 830.7550 and OECD 107.
During the study, the octanol/water partition coefficient of the test material was determined between n-octanol and four aqueous test systems consisting of unbuffered and pH 5, 7, and 9 buffered water. The test material was dissolved in n-octanol that was pre-saturated with each buffer system. Aliquots of the test material solution (X) were mixed overnight with n-octanol saturated buffer (Y) at ratios of X:Y, ½X:Y and 2X:Y. The containers were centrifuged to separate the layers, the octanol layer was concentrated for analysis, and the aqueous and concentrated octanol layers were analysed by high performance liquid chromatography (HPLC) with UV detection. The ratio of the concentration of test material in the n-octanol and water layers was calculated and the log of the result determined.
Under the conditions of the study the partition coefficient of the test material was found to be 1.59 (log Pow = 0.201) in unbuffered water, 0.0172 (log Pow = -1.76) in pH 5 buffer solution, 0.00134 (log Pow = -2.87) in pH 7 buffer solution, and 0.00109 (log Pow = -2.96) in pH 9 buffer solution.
Reference
Description of key information
Pow = 1.59 (log Pow = 0.201) in unbuffered water, 0.0172 (log Pow = -1.76) in pH 5 buffer solution, 0.00134 (log Pow = -2.87) in pH 7 buffer solution, and 0.00109 (log Pow = -2.96) in pH 9 buffer solution. EPA OPPTS 830.7550, OECD 107, Madsen (2003)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.201
- at the temperature of:
- 19 °C
Additional information
The partition coefficient of the test material was determined in a study which was conducted under GLP conditions and in accordance with the standardised guidelines EPA OPPTS 830.7550 and OECD 107.
During the study, the octanol/water partition coefficient of the test material was determined between n-octanol and four aqueous test systems consisting of unbuffered and pH 5, 7, and 9 buffered water. The test material was dissolved in n-octanol that was pre-saturated with each buffer system. Aliquots of the test material solution (X) were mixed overnight with n-octanol saturated buffer (Y) at ratios of X:Y, ½X:Y and 2X:Y. The containers were centrifuged to separate the layers, the octanol layer was concentrated for analysis, and the aqueous and concentrated octanol layers were analysed by high performance liquid chromatography (HPLC) with UV detection. The ratio of the concentration of test material in the n-octanol and water layers was calculated and the log of the result determined.
Under the conditions of the study the partition coefficient of the test material was found to be 1.59 (log Pow = 0.201) in unbuffered water, 0.0172 (log Pow = -1.76) in pH 5 buffer solution, 0.00134 (log Pow = -2.87) in pH 7 buffer solution, and 0.00109 (log Pow = -2.96) in pH 9 buffer solution.
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