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EC number: 700-021-1 | CAS number: 79992-76-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 18/08/2008-17/10/2008
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of relevant results.
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 008
- Report date:
- 2008
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Schedule 1, Good Laboratory Practice Regulations 1999 (SI 1999/3106 as amended by SI 2004/0994)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- [(2-ethylbutanoyl)oxy]magnesio 2-ethylbutanoate
- EC Number:
- 700-021-1
- Cas Number:
- 79992-76-0
- Molecular formula:
- C12H22O4Mg
- IUPAC Name:
- [(2-ethylbutanoyl)oxy]magnesio 2-ethylbutanoate
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- Pow
- Partition coefficient:
- 0.007
- Temp.:
- 21 °C
- pH:
- >= 8.3 - <= 8.6
Any other information on results incl. tables
Preliminary estimate
Solubility in n-octanol: < 5.46 g/l
Solubility in water: > 242.227 g/l
Approximate Pow: < 2.25 x 10-2
Log10Pow: < -1.65
Definitive test for 2-ethyl butyrate
The mean peak areas obtained for the standard, stock and sample solutions are shown in the following table:
Solution |
Mean Area |
|
Organic Phase |
Aqueous Phase |
|
Standard 1.01 mg/l |
2.532 x 105 |
2.202 x 105 |
Standard 1.09 mg/l |
2.762 x 105 |
2.422 x 105 |
Sample 1 |
1.902 x 104 |
1.152 x 105 |
Sample 2 |
1.649 x 104 |
1.189 x 105 |
Sample 3 |
1.101 x 104 |
1.227 x 105 |
Sample 4 |
1.407 x 104 |
1.216 x 105 |
Sample 5 |
9.032 x 103 |
1.161 x 105 |
Sample 6 |
1.145 x 104 |
1.145 x 105 |
Stock solution A |
- |
1.064 x 105 |
Stock solution B |
- |
1.192 x 105 |
The total weights (mg) and analysed concentration (mg/l) of the respective phases are shown in the following table:
Sample Number |
Volume of stock solution (ml) |
Volume of |
Total Weight (mg)* |
Organic Phase |
Aqueous Phase |
|||
Analysed Concentration (mg/l) |
Weight (mg)† |
Analysed Concentration (mg/l) |
Weight (mg)† |
pH |
||||
1 |
24 |
48 |
24.5 |
7.51 |
0.361 |
1.04 x 103 |
25.0 |
8.4 |
2 |
25 |
50 |
25.5 |
6.52 |
0.326 |
1.08 x 103 |
26.9 |
8.5 |
3 |
15 |
60 |
15.3 |
4.35 |
0.261 |
1.11 x 103 |
16.7 |
8.5 |
4 |
20 |
80 |
20.4 |
5.56 |
0.445 |
1.10 x 103 |
22.0 |
8.6 |
5 |
8 |
64 |
8.16 |
3.57 |
0.228 |
1.05 x 103 |
8.40 |
8.3 |
6 |
9 |
72 |
9.18 |
4.52 |
0.326 |
1.04 x 103 |
9.32 |
8.6 |
pH of n-octanol saturated water: 6.5
pH of stock solution: 7.1
Temperature: 21.0 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Sample Number |
n-Octanol/Water Volume Ratio |
Partition Coefficient |
Log10Pow |
Mean Partition Coefficient |
1 |
2:1 |
7.21 x 10-3 |
-2.14 |
6.63 x 10-3 |
2 |
6.06 x 10-3 |
-2.22 |
||
3 |
4:1 |
3.92 x 10-3 |
-2.41 |
4.49 x 10-3 |
4 |
5.05 x 10-3 |
-2.30 |
||
5 |
8:1 |
3.40 x 10-3 |
-2.47 |
3.88 x 10-3 |
6 |
4.37 x 10-3 |
-2.36 |
Mean Pow : 5.00 x 10-3log10Pow: -2.30 Powstandard deviation : 1.42 x 10-3
Definitive test for magnesium
The mean absorbance obtained for the standard, stock and sample solutions are shown in the following table:
Solution |
Mean Absorbance |
|
Organic Phase |
Aqueous Phase |
|
Blank |
3.19 x 10-2 |
3.81 x 10-2 |
Standard 0.1 mg/l |
0.131 |
0.133 |
Standard 0.2 mg/l |
0.258 |
0.262 |
Standard 0.3 mg/l |
0.304 |
0.311 |
Standard 0.4 mg/l |
0.370 |
0.381 |
Standard 0.5 mg/l |
0.484 |
0.479 |
Standard 0.6 mg/l* |
0.492 |
0.466 |
Sample 1 |
0.146 |
0.352 |
Sample 2 |
0.120 |
0.321 |
Sample 3 |
0.125 |
0.316 |
Sample 4 |
0.142 |
0.326 |
Sample 5 |
0.121 |
0.328 |
Sample 6 |
0.176 |
0.295 |
Stock solution A |
- |
0.339 |
Stock solution B |
- |
0.329 |
*From analysis of the stock solution
†From analysis of the respective phase
*not used to form calibration curve due to inconsistent readings.
See attachments for graphs.
The total weights (mg) and analysed concentration (mg/l) of the respective phases are shown in the following table:
Sample Number |
Volume of stock solution (ml) |
Volume of |
Total Weight (mg)* |
Organic Phase |
Aqueous Phase |
||
Analysed Concentration (mg/l) |
Weight (mg)† |
Analysed Concentration (mg/l) |
Weight (mg)† |
||||
1 |
24 |
48 |
1.90 |
0.111 |
5.33 x 10-3 |
84.8 |
2.03 |
2 |
25 |
50 |
1.98 |
8.44 x 10-2 |
4.22 x 10-3 |
75.0 |
1.88 |
3 |
15 |
60 |
1.19 |
8.90 x 10-2 |
5.34 x 10-3 |
73.5 |
1.10 |
4 |
20 |
80 |
1.58 |
0.107 |
8.56 x 10-3 |
76.8 |
1.54 |
5 |
8 |
64 |
0.633 |
8.49 x 10-2 |
5.43 x 10-3 |
77.3 |
0.618 |
6 |
9 |
72 |
0.712 |
0.143 |
1.03 x 10-2 |
67.3 |
0.605 |
Temperature: 21.0 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Sample Number |
n-Octanol/Water Volume Ratio |
Partition Coefficient |
Log10Pow |
Mean Partition Coefficient |
1 |
2:1 |
1.31 x 10-3 |
-2.88 |
1.22 x 10-3 |
2 |
1.13 x 10-3 |
-2.95 |
||
3 |
4:1 |
1.21 x 10-3 |
-2.92 |
1.30 x 10-3 |
4 |
1.39 x 10-3 |
-2.86 |
||
5 |
8:1 |
1.10 x 10-3 |
-2.96 |
1.61 x 10-3 |
6 |
2.13 x 10-3 |
-2.67 |
Mean Pow : 1.38 x 10-3log10Pow: -2.86 Powstandard deviation : 3.83 x 10-4
Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 0 to 2 mg/l for the 2-ethyl butyrate in n-octanol saturated water. This was satisfactory with a correlation coefficient of 0.999 being obtained.
*From analysis of the stock solution
†From analysis of the respective phase
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test material has been determined to be 5.00 x 10-3, log10 Pow, -2.30 based on 2-ethyl butyrate and 1.38 x 10-3, log10 Pow, -2.86 based on the magnesium.
- Executive summary:
The Partition Coefficient of Magnesium bis(2 -ethyl butlyrate) was determined to be 5.00 x 10-3, log10Pow-2.30, based on 2-ethyl butyrate and 1.38 x 10-3, log10 Pow-2.86, based on the magnesium, using the shake-flask method, Method A8 of Commission Directive 92/69/EEC.
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