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EC number: 243-978-6 | CAS number: 20702-77-6
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 October 24th to October 26th, 2016.
- 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
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.67
- Temp.:
- 20 °C
- pH:
- > 6.2 - < 6.7
- Conclusions:
- The value of log Kow of the test item at 20ºC is 0.67 ± 0.01 (pH 6.2 - 6.7).
- Executive summary:
The determination of the test substance's partition coefficient 1-octanol/water was carried out according to OECD TG 107 and EU A.8, shake flask method, under GLP conditions. Water and 1 -octanol phases were mutually saturated and the amount of test item in each phase was determined by UV-VIS spectrophotometry. Taking into account the solubility of the test substance in water and its solubility in 1-octanol, the partition coefficient was calculated. The partition coefficient 1-octanol/water (log Pow) at 20.0 °C of the test item is 0.67 ± 0.01 (pH 6.2 - 6.7).
Reference
Table 1. Results of measurements at 20.0 ºC.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Temperature, ºC |
20.0 |
20.0 |
19.9 |
19.9 |
20.1 |
20.1 |
Volume of added stock solution, mL |
1 |
1 |
1 |
1 |
1 |
1 |
Volume of water, mL |
5 |
5 |
6.7 |
6.7 |
3.3 |
3.3 |
Volume of 1-octanol, mL |
4 |
4 |
2.3 |
2.3 |
5.7 |
5.7 |
Volume of 1-octanol phase /volume |
1:1 |
1:1 |
1:2 |
1:2 |
2:1 |
2:1 |
Neohesperidin Dihydrochalcone |
0.086 |
0.085 |
0.107 |
0.108 |
0.068 |
0.068 |
Neohesperidin Dihydrochalcone |
0.471 |
0.463 |
0.600 |
0.603 |
0.393 |
0.380 |
Neohesperidin Dihydrochalcone |
0.389 |
0.382 |
0.495 |
0.497 |
0.324 |
0.314 |
Mass of Neohesperidin |
0.430 |
0.425 |
0.717 |
0.724 |
0.224 |
0.224 |
Mass of Neohesperidin |
1.945 |
1.910 |
1.634 |
1.640 |
2.171 |
2.104 |
Mass of Neohesperidin |
2.375 |
2.335 |
2.351 |
2.364 |
2.395 |
2.328 |
Added mass of |
2.495 |
2.495 |
2.495 |
2.495 |
2.495 |
2.495 |
Table 2. Measured pH values of the water phase.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
pH before test |
6.25 |
6.24 |
6.15 |
6.16 |
6.69 |
6.69 |
pH after test |
6.25 |
6.25 |
6.16 |
6.15 |
6.70 |
6.69 |
Table 3. Determination of test item content in water phase and 1-octanol phase.
Sample |
Weight |
Dilution |
Cp |
Average peak |
X |
1/w |
1481. |
5 |
296.32 |
0.933 |
0.086 |
2/w |
1490.85 |
5 |
298.17 |
0.935 |
0.085 |
3/w |
1501.45 |
5 |
300.29 |
1.181 |
0.107 |
4/w |
1509.15 |
5 |
301.83 |
1.198 |
0.108 |
5/w |
1506.35 |
5 |
301.27 |
0.762 |
0.068 |
6/w |
1513.05 |
5 |
302.61 |
0.764 |
0.068 |
stock |
329.95 |
10-1-5 |
6.60 |
0.738 |
3.024 |
1/o |
329.55 |
10 |
32.96 |
0.578 |
0.471 |
2/o |
317.25 |
10 |
31.73 |
0.548 |
0.463 |
3/o |
336.9 |
10 |
33.69 |
0.747 |
0.600 |
4/o |
325.2 |
10 |
32.52 |
0.726 |
0.603 |
5/o |
315.8 |
10 |
31.58 |
0.466 |
0.393 |
6/o |
336.6 |
10 |
33.66 |
0.479 |
0.380 |
Table 4. Calculated values logarithm to base 10 of
partition coefficient 1-octanol/water.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
volume 1-octanol phase/volume |
1:1 |
1:2 |
2:1 |
|||
Pow = C1-octanol/Cwater |
4.52 |
4.49 |
4.63 |
4.60 |
4.76 |
4.62 |
log Pow = log(C1-octanol/Cwater) |
0.66 |
0.65 |
0.67 |
0.66 |
0.68 |
0.66 |
Average log Pow + standard |
0.66 ± 0.01 |
0.67 ± 0.01 |
0.67 ± 0.01 |
|||
Average log Pow + standard |
0.67 ± 0.01 |
|||||
Description of key information
Key study. Method according to OECD 107 / EU Method A.8 (shake flask method), GLP study. The partition coefficient 1-octanol/water (log Pow) at 20.0 °C of the test item is 0.67 ± 0.01 (pH 6.2 - 6.7).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.67
- at the temperature of:
- 20 °C
Additional information
The determination of the test substance's partition coefficient 1-octanol/water was carried out according to OECD TG 107 and EU A.8, shake flask method, under GLP conditions. Water and 1 -octanol phases were mutually saturated and the amount of test item in each phase was determined by UV-VIS spectrophotometry. Taking into account the solubility of the test substance in water and its solubility in 1-octanol, the partition coefficient was calculated. The partition coefficient 1-octanol/water (log Pow) at 20.0 °C of the test item is 0.67 ± 0.01 (pH 6.2 - 6.7).
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