Registration Dossier
Registration Dossier
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EC number: 223-264-0 | CAS number: 3792-50-5
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:
- 2017-08-29 to 2017-08-30
- 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:
- liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.25
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- The measured test item concentration in the octanol phases was found to be < LOQ. The calculation of the partition coefficient (Pow) and logPow was performed using of the extrapolated test item concentration in the n-Octanol phases. The calculation of partition coefficient (Pow) and logPow was carried out using the LOD as the test item concentration in n-octanol.
- Conclusions:
- The partition coefficient of the test item in an n-octanol - water two-phase system is Pow < 5.62E-05 and the log Pow < -4.25. The results are also applicable for the water free form of the test item.
- Executive summary:
A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. Three experiments were carried out applying different solvent ratios (4:1; 2:1; 8:1). Three replicate tests were carried out at each solvent ratio. Test temperature was 20 ± 1 °C. The test vessels were rotated by hand through 180° about their transverse axis a hundred times during five minutes. The maximum concentration in either phase was less than 0.01 mol/L. The separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). The pH of aqueous phases was measured and the concentrations of both phases were determined by HPLC. The measured test item concentration in the octanol phases was found to be < LOQ. The calculation of the partition coefficient (Pow) and logPow was performed using of the extrapolated test item concentration in the n-Octanol phases and the LOD as the test item concentration in n-octanol. The partition coefficient (Pow) was determined to be 1.61E-05 (calculated with extrapolated concentration values) using shake-flask method. The log Pow is -4.79 respectively.Based on the LOD in the octanol phase, the partition coefficient of the test item in an n-octanol - water two-phase system was determined to bePow< 5.62E-05 and the log Pow < -4.25. The results are also applicable for the water free form of the test item.
Reference
Measured concentrations
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
||
4:1 |
0.005 |
317 |
6.07 |
||
0.005 |
315 |
6.07 |
|||
0.006 |
309 |
6.08 |
|||
Mean |
0.005 |
313 |
6.07 |
||
RSD% |
4 |
1 |
- |
||
Meas. test item (Mo; Mw) |
0.19 µg |
2821 µg |
- |
||
Total nominal quantity of test item (Ms) |
2892 µg |
||||
Total quantity of test item (Mo+Mw) in the two-phase system |
2821 µg |
||||
Recovery |
98 % |
||||
Ratio of solvents |
Measured concentration in |
Measured concentration in |
pH |
|
|
2:1 |
0.003 |
193 |
6.09 |
|
|
0.003 |
193 |
6.10 |
|
||
0.003 |
192 |
6.09 |
|
||
Mean |
0.003 |
192 |
6.09 |
|
|
RSD% |
5 |
0.3 |
- |
|
|
Meas. test item (Mo; Mw) |
0.10 µg |
2885 µg |
- |
|
|
Total nominal quantity of test item (Ms) |
2892 µg |
|
|||
Total quantity of test item (Mo+Mw) in the two-phase system |
2885 µg |
|
|||
Recovery |
100% |
|
|||
8:1 |
0.009 |
564 |
6.16 |
|
|
0.008 |
549 |
6.17 |
|
||
0.007 |
544 |
6.17 |
|
||
Mean |
0.008 |
552 |
6.17 |
|
|
RSD% |
11 |
2 |
- |
|
|
Meas. test item (Mo; Mw) |
0.33 µg |
2761 µg |
- |
|
|
Total nominal quantity of test item (Ms) |
2892 µg |
|
|||
Total quantity of test item (Mo+Mw) in the two-phase system |
2762 µg |
|
|||
Recovery |
95% |
|
|||
* extrapolated value |
|
||||
Calculated partition coefficient (Pow) and logPow based on LOD value |
|
||
Ratio of solvents |
Partition coefficient |
Log Partition coefficient |
|
Pow |
Log Pow |
||
4:1 |
3.45E-05 |
-4.46 |
|
2:1 |
5.62E-05 |
-4.25 |
|
8:1 |
1.96E-05 |
-4.71 |
|
Mean all |
3.67E-05 |
-4.47 |
|
Description of key information
The partition coefficient of L-aspartic acid sodium salt monohydrate in an n-octanol - water two-phase system is Pow < 5.62E-05 and the log Pow < -4.25. The results are also applicable for the water free form of the test item.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.25
- at the temperature of:
- 20 °C
Additional information
A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method (reference 4.7 -1). Three experiments were carried out applying different solvent ratios (4:1; 2:1; 8:1). Three replicate tests were carried out at each solvent ratio. Test temperature was 20 ± 1 °C. The test vessels were rotated by hand through 180° about their transverse axis a hundred times during five minutes. The maximum concentration in either phase was less than 0.01 mol/L. The separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). The pH of aqueous phases was measured and the concentrations of both phases were determined by HPLC. The measured test item concentration in the octanol phases was found to be < LOQ. The calculation of the partition coefficient (Pow) and logPow was performed using of the extrapolated test item concentration in the n-Octanol phases and the LOD as the test item concentration in n-octanol. The partition coefficient (Pow) was determined to be 1.61E-05 (calculated with extrapolated concentration values) using shake-flask method. The log Pow is -4.79 respectively.Based on the LOD in the octanol phase, the partition coefficient of the test item in an n-octanol - water two-phase system was determined to bePow< 5.62E-05 and the log Pow < -4.25. The results are also applicable for the water free form of the test item.
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