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EC number: 915-741-3 | CAS number: 25618-55-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 June - 28 August 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study was performed according to OECD and EC guidelines and according to GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guidelineopen allclose all
- 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)
- Deviations:
- no
- Type of method:
- shake-flask method to: flask method
Test material
- Reference substance name:
- 1-(1,3-dihydroxypropoxy)propane-1,3-diol; 3-{3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy}propane-1,2-diol; nonane-1,2,4,5,6,8,9-heptol
- EC Number:
- 915-741-3
- Cas Number:
- 25618-55-7
- Molecular formula:
- not applicable - multi-constituent substance
- IUPAC Name:
- 1-(1,3-dihydroxypropoxy)propane-1,3-diol; 3-{3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy}propane-1,2-diol; nonane-1,2,4,5,6,8,9-heptol
- Reference substance name:
- Polyglycerol-3
- IUPAC Name:
- Polyglycerol-3
- Details on test material:
- - Name of test material (as cited in study report): Polyglycerol-3
- Substance type: organic liquid
- Physical state: Colourless to pale yellow viscous liquid
- Analytical purity:
27.9% Diglycerol
46.0% Triglycerol
17.9% Tetraglycerol
5.6% Pentaglycerol
2.6% Hexaglycerol and higher
- Purity test date: no data
- Lot/batch No.: RBA081008A
- Expiration date of the lot/batch: 31 May 2010
- Stability under test conditions: stabile
Constituent 1
Constituent 2
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- > -3.9 - < -3.3
- Temp.:
- 20 °C
- pH:
- > 6.3 - < 6.8
Any other information on results incl. tables
Shake flask method
Powof Diglycerol
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
|
n-octanol |
water |
||||
1:1 |
0.000605 |
1.44 |
4.2´10-4 |
-3.4 |
6.3 |
|
0.000620 |
1.41 |
4.4´10-4 |
-3.4 |
6.3 |
1:2 |
0.000620 |
1.05 |
5.9´10-4 |
-3.2 |
6.8 |
|
0.000543 |
1.05 |
5.2´10-4 |
-3.3 |
6.8 |
2:1 |
0.000787 |
2.08 |
3.8´10-4 |
-3.4 |
6.7 |
|
0.000778 |
2.03 |
3.8´10-4 |
-3.4 |
6.7 |
Mean |
4.6´10-4 |
-3.3 |
|
||
Standard deviation |
8.4´10-5 |
|
|
||
The analysed concentration of the stock solution was 4.72 g/l . Based on this the nominal quantity of Triglycerol in the test samples was9.43mg.
The recoveries obtained were < 90%, but all in a similar range of 86-92%. The reason for the relatively high values is unknown. The results were accepted since the values had no significantly effect on the partition coefficient of the test substance. It is demonstrated that the test substance is a compound that is far more soluble in the aqueous phase than in the organic phase and therefore it has a relatively low Powvalue/
Powof Triglycerol
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
|
n-octanol |
water |
||||
1:1 |
0.000143 |
1.45 |
9.9´10-5 |
-4.0 |
6.3 |
|
0.000170 |
1.45 |
1.2´10-4 |
-3.9 |
6.3 |
1:2 |
0.000177 |
1.07 |
1.6´10-4 |
-3.8 |
6.8 |
|
0.000171 |
1.07 |
1.6´10-4 |
-3.8 |
6.8 |
2:1 |
0.000222 |
2.19 |
1.0´10-4 |
-4.0 |
6.7 |
|
0.000215 |
2.18 |
9.8´10-5 |
-4.0 |
6.7 |
Mean |
1.2´10-4 |
-3.9 |
|
||
Standard deviation |
3.1´10-5 |
|
|
||
The analysed concentration of the stock solution was 5.06 g/l . Based on this the nominal quantity of Triglycerol in the test samples was 10.1mg. The recoveries obtained were < 90%, but all in a similar range of 85-87%. The reason for the relatively high values is unknown. The results were accepted since the values had no significantly effect on the partition coefficient of the test substance. It is demonstrated that the test substance is a compound that is far more soluble in the aqueous phase than in the organic phase and therefore it has a relatively low Powvalue.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method was chosen for the determination of the partition coefficient of Polyglycerol-3.
The Pow and log Pow value of the test substance at 20°C was:
Diglycerol Pow = 4.6 x 10^-4; log Pow = - 3.3
Triglycerol Pow = 1.2 x 10^-4; log Pow = - 3.9
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