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EC number: 230-386-8 | CAS number: 7085-19-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Principles of method if other than guideline:
- Partition coefficient calculated using computer program
- GLP compliance:
- not specified
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- analysis (not specified)
- Type:
- log Pow
- Partition coefficient:
- 2.94
- Conclusions:
- Under the conditions of this study, the partition coefficient (log10 Pow) for the test material was calculated as 2.94.
- Executive summary:
The partition coefficient of the test material was determined.
The value of log10 Pow for the test material was estimated using a LOGKOW computer program. The program estimates the log10 Pow value by reference to compound structures for which reliable log10 Pow data is available. The chemical structure of the test material was entered into the program using SMILES notation.
Under the conditions of this study, the partition coefficient (log10 Pow) for the test material was calculated as 2.94.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 03 June 1988 to 15 June 1988
- 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)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.17
- Temp.:
- 23 °C
- Conclusions:
- Under the conditions of this study, the Log Pow of the test material was determined to be 1.17 at 23 ± 2 °C using the shake flask method.
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guideline OECD 107, under GLP conditions.
The tests were performed at an ambient temperature of 23 ± 2 °C. The octanol and water were saturated with each other overnight and then separated. A stock solution for the test material was made in in acetonitrile. A 200 µL spike was added after the octanol was added. After the tubes were placed on a mechanical shaker for 1 hour. they were centrifuged for 20 minutes at a minimum of 2 000 rpm. The layers were removed carefully with transfer pipets. The last 0.5 mL portion of octanol was discarded. The octanol layers were diluted as required. The phases were then analysed using HPLC.
Under the conditions of this study, the Log Pow of the test material was determined to be 1.17 at 23 °C ± 2 °C using the shake flask method.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 07 August 2000 to 30 August 2000
- 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
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- other:
- Key result
- Type:
- Pow
- Partition coefficient:
- 147
- Temp.:
- 25 °C
- pH:
- 4
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.37
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.15
- Temp.:
- 25 °C
- pH:
- 10
- Details on results:
- The calibration for the UV/visible spectrophometric analysis was found to be linear over the range
0 to 125 mg/L of standard solutions in n-octanol with a regression coefficient of 0.9999.
The calibration for the HPLC analysis was found to be linear over the range 0 to 223 mg/L of standard solutions in mobile phase with a regression coefficient of 1.0000.
pH 4 buffer solution Pow = 147, log10Pow = 2.17
pH 7 buffer solution Pow = 0.37, log10Pow = -0.43
pH 10 buffer solution Pow = 0.15, log10Pow = -0.81 - Conclusions:
- Under the conditions of this study, the partition coefficient of the test material was found to be 147 (Log10 Pow = 2.17) in pH 4 buffer solution, 0.37 (Log10 Pow = -0.43) in pH 7 buffer solution, and 0.15 (Log10 Pow = -0.81) in pH 10 buffer solution.
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guideline EPA/OPPTS 830.7550, under GLP conditions, using the shake-flask method.
Measured volumes of the test material in n-octanol (saturated with water) were mixed with measured volumes of buffer solution for 5 minutes. The concentrations of the test material in the n-octanol phases were determined by UV/visible spectrophotometry. The concentrations of the test material in the aqueous phases were determined by high performance liquid chromatography (HPLC).
Under the conditions of this study, the partition coefficient of the test material was found to be 147 (Log10 Pow = 2.17) in pH 4 buffer solution, 0.37 (Log10 Pow = -0.43) in pH 7 buffer solution, and 0.15 (Log10 Pow = -0.81) in pH 10 buffer solution.
Referenceopen allclose all
Determinations were made using HPLC and an ultraviolet detector. This HPLC method yielded correlation coefficients greater than 0.980 when plots of known standards versus peak height were generated at two different levels.
Summary of Partition Coefficient Results
Assay (Octanol Volume, mL) | Replicate | Conc. in Octanol (μg/mL) | Conc. in Water (μg/mL) | Partition Coefficient (Pow) | Log Pow |
| 1 (2 mL) | A | 88.0 | 4.71 | 18.7 | 1.27 |
| 1 (2 mL) | B | 89.5 | 4.50 | 19.9 | 1.30 |
| 2 (4 mL) | A | 55.5 | 3.68 | 15.1 | 1.18 |
| 2 (4 mL) | B | 53.0 | 3.58 | 14.8 | 1.17 |
| 3 (8 mL) | A | 31.3 | 2.76 | 11.3 | 1.05 |
| 3 (8 mL) | B | 32.6 | 2.76 | 11.8 | 1.07 |
| Average | - | - | - | 15.3 | 1.17 |
| Standard Deviation | - | - | - | 3.5 | 0.101 |
Description of key information
Key Study: Comb (2000)
Under the conditions of this study, the partition coefficient of the test material was found to be 147 (Log10 Pow = 2.17) in pH 4 buffer solution, 0.37 (Log10 Pow = -0.43) in pH 7 buffer solution, and 0.15 (Log10 Pow = -0.81) in pH 10 buffer solution.
Supporting Study: Murray & Loken (1988)
Under the conditions of this study, the Log Pow of the test material was determined to be 1.17 at 23 ± 2 °C using the shake flask method.
Supporting Study: Comb (2010)
Under the conditions of this study, the partition coefficient (Log10 Pow) for the test material was calculated as 2.94.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.43
- at the temperature of:
- 25 °C
Additional information
Key Study: Comb (2000)
The partition coefficient of the test material was investigated in accordance with the standardised guideline EPA/OPPTS 830.7550, under GLP conditions, using the shake-flask method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
Measured volumes of the test material in n-octanol (saturated with water) were mixed with measured volumes of buffer solution for 5 minutes. The concentrations of the test material in the n-octanol phases were determined by UV/visible spectrophotometry. The concentrations of the test material in the aqueous phases were determined by high performance liquid chromatography (HPLC).
Under the conditions of this study, the partition coefficient of the test material was found to be 147 (Log10 Pow = 2.17) in pH 4 buffer solution, 0.37 (Log10 Pow = -0.43) in pH 7 buffer solution, and 0.15 (Log10 Pow = -0.81) in pH 10 buffer solution.
Supporting Study: Murray & Loken (1988)
The partition coefficient of the test material was investigated in accordance with the standardised guideline OECD 107, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The tests were performed at an ambient temperature of 23 ± 2 °C. The octanol and water were saturated with each other overnight and then separated. A stock solution for the test material was made in in acetonitrile. A 200 µL spike was added after the octanol was added. After the tubes were placed on a mechanical shaker for 1 hour. they were centrifuged for 20 minutes at a minimum of 2 000 rpm. The layers were removed carefully with transfer pipets. The last 0.5 mL portion of octanol was discarded. The octanol layers were diluted as required. The phases were then analysed using HPLC.
Under the conditions of this study, the Log Pow of the test material was determined to be 1.17 at 23 °C ± 2 °C using the shake flask method.
Supporting Study: Comb (2010)
The partition coefficient of the test material was determined. The study was awarded a reliability score of 2 in accordance with the criteria set forth by Klimisch et al. (1997).
The value of log10 Pow for the test material was estimated using a LOGKOW computer program. The program estimates the log10 Pow value by reference to compound structures for which reliable log10 Pow data is available. The chemical structure of the test material was entered into the program using SMILES notation.
Under the conditions of this study, the partition coefficient (log10 Pow) for the test material was calculated as 2.94.
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