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EC number: 202-555-6 | CAS number: 97-05-2
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 2017-08-18 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:
- 0.008
- Temp.:
- 20 °C
- pH:
- >= 2.28 - <= 2.69
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.13
- Temp.:
- 20 °C
- pH:
- >= 2.28 - <= 2.69
- Details on results:
- The calibration solutions were prepared in 0.5 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentration of the test item was calculated with the help of the calibration equation.
- Conclusions:
- The partition coefficient (log Pow) of the test item was determined to be -2.13 using the shake flask method. The result is also applicable for the anhydrous form of the test item.
- 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 (log Pow) of the test item in its hydrated form was determined to be -2.13 at 20 °C. The partition coefficient for the anhydrous form is considered to be the same, as it is relevant for the organic part of the substance.
Reference
Table 1. Measured concentrations
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
4:1 |
4.72 |
621 |
2.50 |
4.71 |
618 |
2.49 |
|
4.56 |
622 |
2.49 |
|
Mean |
4.66 |
620 |
2.49 |
RSD% |
2 |
0 |
- |
Meas. test item (Mo; Mw) |
168 µg |
5581 µg |
- |
Total nominal quantity of test item (Ms) |
5773 µg |
||
Total quantity of test item (Mo+ Mw) in the two-phase system: |
5749 µg |
||
Recovery: |
100 % |
||
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
2:1 |
2.28 |
395 |
2.69 |
2.29 |
386 |
2.68 |
|
2.35 |
395 |
2.68 |
|
Mean |
2.31 |
392 |
2.69 |
RSD% |
2 |
1 |
- |
Meas. test item (Mo; Mw) |
69.3 µg |
5874 µg |
- |
Total nominal quantity of test item (Ms) |
5773 µg |
||
Total quantity of test item (Mo+ Mw) in the two-phase system: |
5943 µg |
||
Recovery: |
103% |
||
8:1 |
10.3 |
1063 |
2.28 |
10.4 |
1102 |
2.28 |
|
9.77 |
1091 |
2.28 |
|
Mean |
10.2 |
1085 |
2.28 |
RSD% |
3 |
2 |
- |
Meas. test item (Mo; Mw) |
406 µg |
5427 µg |
- |
Total nominal quantity of test item (Ms) |
5773 µg |
||
Total quantity of test item (Mo+ Mw) in the two-phase system: |
5833 µg |
||
Recovery: |
101% |
||
Table 2. Calculated partition coefficient (Pow) and log Pow
Ratio of solvents |
Partition coefficient |
Log Partition coefficient |
Pow |
Log Pow |
|
4:1 |
0.0075 |
-2.12 |
2:1 |
0.0059 |
-2.23 |
8:1 |
0.0094 |
-2.03 |
Mean all |
0.0076 |
-2.13 |
Description of key information
The partition coefficient (log Pow) of the test item was determined to be -2.13 using the shake flask method. The result is also applicable for the anhydrous form of the test item.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.13
- 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 (log Pow) of the test item in its hydrated form was determined to be -2.13 at 20 °C. The partition coefficient for the anhydrous form is considered to be the same, as it is relevant for the organic part of the substance.
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