Registration Dossier

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:
2009
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

Constituent 1
Chemical structure
Reference substance name:
Reaction mass of [ 1,​2-​Propanediol, 3,​3'-​oxybis- ] and [ 1,​2-​Propanediol, 3,​3'-​[(2-​hydroxy-​1,​3-​propanediyl)​bis(oxy)​]​bis- ] and [ 1,​2-​Propanediol, 3,​3'-​[oxybis[(2-​hydroxy-​3,​1-​propanediyl)​oxy]​]​bis- ]
EC Number:
915-741-3
Molecular formula:
not applicable - multi-constituent substance
IUPAC Name:
Reaction mass of [ 1,​2-​Propanediol, 3,​3'-​oxybis- ] and [ 1,​2-​Propanediol, 3,​3'-​[(2-​hydroxy-​1,​3-​propanediyl)​bis(oxy)​]​bis- ] and [ 1,​2-​Propanediol, 3,​3'-​[oxybis[(2-​hydroxy-​3,​1-​propanediyl)​oxy]​]​bis- ]
Constituent 2
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

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
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/l]

water
[g/l]

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
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/l]

water
[g/l]

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