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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental phase started 16th June 2016 and was completed on 15th January 2017.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
equivalent or similar 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

Test material

Constituent 1
Chemical structure
Reference substance name:
Ethylidynetrimethanol
EC Number:
201-063-9
EC Name:
Ethylidynetrimethanol
Cas Number:
77-85-0
Molecular formula:
C5H12O3
IUPAC Name:
ethylidynetrimethanol
Test material form:
solid: granular

Study design

Analytical method:
gas chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. -1.26
Temp.:
20 °C
pH:
>= 5.9 - <= 6

Any other information on results incl. tables

Results

 PreliminaryAssessment

Solubility in n-octanol:         12.3g/L
Solubility in water:              > 218 g/L
Approximate Log10Kow:       -1.25

Definitive Test

The mean peak areas obtained for the standard, stock and sample solutions are shown in the following table:

     

Solution

Mean peak area

Aqueous phase

Mean peak area

Organic phase

Standard 101 mg/L

9.1412 x 105

9.0737 x 105

Standard 101 mg/L

9.5260 x 105

9.0739 x 105

Stock solution A

1.2099 x 106

-

Sample 1

1.0827 x 106

1.2119 x 106

Sample 2

1.0492 x 106

1.2410 x 106

Sample 3

8.9151 x 105

1.0785 x 106

Sample 4

1.0171 x 106

1.0961 x 106

Sample 5

8.9641 x 105

1.0109 x 106

Sample 6

1.1671 x 106

8.7104 x 105

Stock solution B

1.0528 x 106

-

The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table:

Sample number

Total weight (mg)*

Organic phase

Aqueous phase

% recovery 

Analyzed concentration (mg/L)

Weight (mg)†

Analyzed concentration (mg/L)

Weight (mg)†

pH

1

108

67.5

5.94

1.17 x 103

103

5.9

101

2

108

69.1

6.08

1.14 x 103

100

6.0

98.4

3

67.4

60.1

6.61

966

53.1

6.0

88.6

4

67.4

61.1

6.72

1.10 x 103

60.6

6.0

99.9

5

123

56.3

2.82

971

97.1

5.9

81.6

6

135

48.5

2.67

1.26 x 103

139

5.9

105

pH of n-octanol saturated water:       6.3
Temperature:                                     20.0 ± 0.5 °C

The partition coefficient determined for each sample is shown in the following table:

Sample number

Organic/Aqueous volume ratio

Partition coefficient

Log10Kow

Mean partition coefficient

1

1:1

5.76 x 10-2

-1.24

5.92 x 10-2

2

6.09 x 10-2

-1.22

3

2:1

6.22 x 10-2

-1.21

5.88 x 10-2

4

5.54 x 10-2

-1.26

5

1:2

5.80 x 10-2

-1.24

4.82 x 10-2

6

3.84 x 10-2

-1.42

Mean Kow: 5.54 x 10-2

Log10Kow: -1.26

Kowstandard deviation: 8.68 x 10-3


* From analysis of the stock solution

† From analysis of the respective phase

 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item has been determined to be 5.54 x 10-2 at 20.0 ± 1.0 °C, log10 Kow -1.26.