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EC number: 217-442-7 | CAS number: 1852-16-0
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:
- June, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study on a well-defined test substance.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 1.182
- Temp.:
- 20 °C
- Remarks on result:
- other: Standard Deviation = 0.004
- Type:
- Pow
- Partition coefficient:
- 15.21
- Temp.:
- 20 °C
- Remarks on result:
- other: Standard Deviation = 0.15
- Conclusions:
- The n-octanol/water partition coefficient (POW) of the test substance at 20°C. is 15.21 ± 0.15 and the logPow is 1.182 ± 0.004.
Reference
Powof Test Substance |
||||
Vial # |
Octanol / Water Ratio |
Pow |
Log Pow |
Test Substance Recovered (wt%) |
1 |
1:2 |
14.97 |
1.175 |
103.4 |
2 |
1:2 |
15.13 |
1.180 |
104.4 |
3 |
1:1 |
15.21 |
1.182 |
105.0 |
4 |
1:1 |
15.35 |
1.186 |
105.9 |
5 |
2:1 |
15.26 |
1.183 |
105.0 |
6 |
2:1 |
15.34 |
1.186 |
105.6 |
Average = |
15.21 |
1.182 |
|
|
S.D. = |
0.15 |
0.004 |
|
|
Description of key information
The n-octanol/water partition coefficient (POW) of the test material was assessed according to OECD Test Guideline 107 using an HPLC method at 20 °C. The POW of the test material is 15.21 ± 0.15 and the log POW is 1.182 ± 0.004.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.182
- at the temperature of:
- 20 °C
Additional information
The vapour pressure of the test material was assessed according to OECD Test Guideline 107 using an HPLC method.
The test substance is completely miscible in both octanol and 3.5 weight % soluble in water. The estimated log POW based on these solubilities is 1.5. The analysis was performed with a starting solution of 0.003 moles/L test material in octanol. Duplicate phase systems of 1:1, 1:2 and 2:1 octanol and water were prepared. These phase systems were mixed and then separated by centrifuging.
Initially, solubility tests were performed on the test substance in octanol and water. It was determined that the test substance is completely miscible in octanol and 3.5 weight % soluble in water.
Equal portions of water and octanol were allowed to mix for 24 hours at room temperature. The two phases were separated using phase separation paper and separatory funnel. The stock solution of test substance in octanol was prepared at 0.0033 M stock solution. Concentration was determined to be 525 ppm by HPLC. After which, portions of this stock solution were added to six vials containing the water saturated with octanol.
The two phase system vials were shaken manually for a few minutes at room temperature. The phases were then allowed to separate for one hour in a constant temperature bath set at current room temperature (20 °C). After this, the two phase systems were centrifuged to create well defined interface and clear solutions. Each phase was collected; aqueous portions were passed through phase separation paper to ensure no octanol was present in collection.
The concentration of each phase was determined by HPLC. The aqueous phases were analyzed as received with no dilutions by HPLC. The octanol phases were diluted 1:10 prior to HPLC analysis; 1 mL of each sample was transferred to a 10 mL volumetric flask, dissolved in 5 mL acetonitrile, then filled to the mark with water. The test substance concentration was determined against external standards. A stock solution of the test substance in methanol was prepared in methanol. Six dilutions of the stock solution were made ranging from 7.8 – 195 mg/L. This was used prepare a calibration curve. Samples and standards were transferred to auto-sampler vials for HPLC/UV analysis.
The POW of the test material is 15.21 ± 0.15 and the logPOW is 1.182 ± 0.004.
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