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EC number: 206-329-8 | CAS number: 328-42-7
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:
- from 2017-08-28 to 2017-09-06
- 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:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- 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
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.092
- Temp.:
- 20 °C
- pH:
- >= 2.62 - <= 2.79
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.04
- Temp.:
- 20 °C
- pH:
- >= 2.62 - <= 2.79
- Details on results:
- The calibration solutions were prepared in 1 – 50 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentration of Oxaloacetic acid was calculated with the help of the calibration equation.
- Conclusions:
- The partition coefficient of the test item was determined to be 0.0918 using the shake flask method. The log Pow was determined to be -1.04.
- Executive summary:
A study was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaked for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0918. The log Pow was determined to be -1.04.
Reference
Measured concentrations
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
1:1 |
42.8 |
477 |
2.74 |
43.5 |
462 |
2.74 |
|
41.1 |
461 |
2.74 |
|
Mean |
42.5 |
467 |
2.74 |
RSD% |
3 |
2 |
- |
Measured quantity of test item (Mo; Mw) |
1062 µg |
11666 µg |
- |
Total nominal quantity of test item (Ms) |
13146 µg |
||
Total quantity of test item (Mo+ Mw) |
12727 µg |
||
Recovery |
97 % |
||
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
1:2 |
29.0 |
353 |
2.79 |
32.5 |
382 |
2.79 |
|
30.3 |
371 |
2.79 |
|
Mean |
30.6 |
369 |
2.79 |
RSD% |
6 |
4 |
- |
Measured quantity of test item (Mo; Mw) |
511 µg |
12273 µg |
- |
Total nominal quantity of test item (Ms) |
13146 µg |
||
Total quantity of test item (Mo+ Mw) |
12784 µg |
||
Recovery |
97 % |
||
2:1 |
65.0 |
635 |
2.63 |
63.1 |
640 |
2.62 |
|
66.2 |
641 |
2.62 |
|
Mean |
64.8 |
639 |
2.62 |
RSD% |
2 |
0.5 |
- |
Measured quantity of test item (Mo; Mw) |
2157 µg |
10664 µg |
- |
Total nominal quantity of test item (Ms) |
13146µg |
||
Total quantity of test item (Mo+ Mw) |
12821 µg |
||
Recovery |
98% |
||
Calculated partition coefficient (Pow) and log Pow
Ratio of solvents |
Partition coefficient |
Log Partition coefficient |
Pow |
Log Pow |
|
1:1 |
0.0910 |
-1.04 |
1:2 |
0.0830 |
-1.08 |
2:1 |
0.1014 |
-0.99 |
Mean all |
0.0918 |
-1.04 |
Description of key information
The partition coefficient of the test item was determined to be 0.0918 using the shake flask method. The log Pow was determined to be -1.04.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.04
- at the temperature of:
- 20 °C
Additional information
A study (reference 4.7-1) was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaked for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0918. The log Pow was determined to be -1.04.
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