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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental starting date: 28 April 2016 Experimental completion date: 14 April 2017
Reliability:
1 (reliable without restriction)

Data source

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

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
O,O-dibutyl hydrogen thiophosphate, compound with 1-octylamine (1:1)
EC Number:
300-947-2
EC Name:
O,O-dibutyl hydrogen thiophosphate, compound with 1-octylamine (1:1)
Cas Number:
93964-99-9
Molecular formula:
C8H19N.C8H19O3PS
IUPAC Name:
octan-1-amine dibutyl sulfanylphosphonate
impurity 1
Chemical structure
Reference substance name:
Octylamine
EC Number:
203-916-0
EC Name:
Octylamine
Cas Number:
111-86-4
Molecular formula:
C8H19N
IUPAC Name:
octan-1-amine
Test material form:
liquid
Specific details on test material used for the study:
Information as provided by the Sponsor. The Certificate of Analysis provided by the Sponsor is presented as Annex 1 (Please see Attachment Section of this Summary).

Identification: X-19575 Phosphorothioic acid, O,O-dibutyl ester, compd. with 1-octanamine, CASRN 93964-99-9
Appearance/Physical state: Amber colored viscous liquid
Batch: X-019575-00-00
Purity: 60 - 100%
Expiry date: 01 June 2017
Storage conditions: Room temperature, in the dark

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
1.07
Temp.:
21 °C
Remarks on result:
other: Constituent
Remarks:
C8 alkyl amine
Key result
Type:
log Pow
Partition coefficient:
1.37
Temp.:
21 °C
Remarks on result:
other: Constiuent
Remarks:
Dibutylphosphorothioate

Any other information on results incl. tables

Results

PreliminaryAssessment

The preliminary assessment of the partition coefficient is shown in the following table:

Test item constituent

Partition coefficient

Log10Kow

C8 alkyl amine

8.24

0.916

Dibutylphosphorothioate

20.7

1.32

Definitive Test

The mean peakareasobtained for the organic phase standard, stock and sample solutions are shown in the following table:

Organic Phase

Solution

Mean peakarea
(C8 alkyl amine)

Mean peak area (dibutylphosphorothioate)

Standard 1.01 mg/L

4.093 x 106

7.543 x 105

Standard 5.04 mg/L

1.521 x 107

3.856 x 106

Standard 10.1 mg/L

2.528 x 107

7.315 x 106

Standard 10.0 mg/L

2.504 x 107

7.356 x 106

Standard 15.1 mg/L

3.335 x 107

1.087 x 107

Standard 20.2 mg/L

3.958 x 107

1.375 x 107

Standard 25.2 mg/L

4.386 x 107

1.612 x 107

Stock solution A

2.62 x 107

7.99 x 106

Sample 1

2.65 x 107

8.48 x 106

Sample 2

2.71 x 107

8.96 x 106

Sample 3

2.66 x 107

8.97 x 106

Sample 4

2.68 x 107

9.05 x 106

Sample 5

2.85 x 107

9.83 x 106

Sample 6

2.89 x 107

9.98 x 106

Stock solution B

2.68 x 107

8.78 x 106

Standard 10.1 mg/L

2.745 x 107

9.551 x 106

Standard 10.0 mg/L

2.696 x 107

9.367 x 106

The mean peak areas obtained for the aqueous phase standards and sample solutions are shown in the following table:

Aqueous Phase

Solution

Mean peak area
(C8 alkyl amine)

Mean peak area (dibutylphosphorothioate)

Standard 1.02 mg/L

3.924 x 106

7.180 x 105

Standard 5.11 mg/L

1.179 x 107

3.098 x 106

Standard 10.2 mg/L

2.868 x 107

6.039 x 106

Standard 10.3 mg/L

2.917 x 107

6.083 x 106

Standard 25.5 mg/L

4.812 x 107

1.136 x 107

Standard 51.1 mg/L

7.062 x 107

1.910 x 107

Standard 76.6 mg/L

8.295 x 107

2.390 x 107

Standard 102 mg/L

9.138 x 107

2.802 x 107

Sample 1

3.71 x 107

5.41 x 106

Sample 2

3.77 x 107

5.50 x 106

Sample 3

3.19 x 107

4.92 x 106

Sample 4

3.24 x 107

5.15 x 106

Sample 5

4.27 x 107

5.37 x 106

Sample 6

4.20 x 107

5.15 x 106

Standard 10.2 mg/L

2.847 x 107

5.781 x 106

Standard 10.3 mg/L

2.846 x 107

5.815 x 106


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

C8 alkyl amine

Sample number

Total weight (mg)*

Organic phase

Aqueous phase

% recovery[CP2] 

Analyzed concentration (mg/L)

Weight (mg)†

Analyzed concentration (mg/L)

Weight (mg)†

pH

1

35.7

1.02 x 103

35.6

91.8

3.21

6.8

108

2

40.8

1.05 x 103

42.0

94.0

3.76

7.1

112

3

27.6

1.03 x 103

27.7

73.5

3.97

7.3

115

4

27.6

1.04 x 103

28.0

75.0

4.05

7.1

116

5

55.1

1.12 x 103

60.7

113

3.04

7.2

116

6

55.1

1.15 x 103

62.1

110

2.97

7.0

118

pH of n-octanol saturated water:       6.7
Temperature:                                      21.0 ± 0.5 °C

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

C8 alkyl amine

Sample number

Organic/aqueous volume ratio

Partition coefficient

Log10Kow

Mean partition coefficient

1

1:1

11.1

1.04

11.1

2

11.2

1.05

3

1:2

14.0

1.14

13.9

4

13.8

1.14

5

2:1

9.99

1.00

10.2

6

10.5

1.02

Mean Kow: 11.8                  log10Kow: 1.07           Kowstandard deviation: 1.72


* From analysis of the stock solution

† From analysis of the respective phase

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

Dibutylphosphorothioate

Sample number

Total weight (mg)*

Organic phase

Aqueous phase

% recovery[CP4] 

Analyzed concentration (mg/L)

Weight (mg)

Analyzed concentration (mg/L)

Weight (mg)†

pH

1

34.7

1.00 x 103

35.1

49.6

1.73

6.8

106

2

39.6

1.07 x 103

42.9

50.6

2.02

7.1

113

3

26.8

1.07 x 103

29.0

43.6

2.35

7.3

117

4

26.8

1.08 x 103

29.3

46.3

2.50

7.1

119

5

53.5

1.20 x 103

64.8

49.1

1.33

7.2

124

6

53.5

1.22 x 103

66.0

46.4

1.25

7.0

126

pH of n-octanol saturated water:       6.7
Temperature:                                      21.0 ± 0.5 °C

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

Dibutylphosphorothioate Constituent

Sample number

Organic/aqueous volume ratio

Partition coefficient

Log10Kow

Mean partition coefficient

1

1:1

20.2

1.31

20.7

2

21.2

1.33

3

1:2

24.6

1.39

24.0

4

23.4

1.37

5

2:1

24.5

1.39

25.4

6

26.4

1.42

Mean Kow: 23.4                    log10Kow: 1.37           Kowstandard deviation: 2.29

* 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 is shown in the following table:

Test item constituent Partition coefficient Log10 Kow Temperature (°C)
C8 alkyl amine 11.8 1.07 21.0 ± 0.5 °C
Dibutylphosphorothioate 23.4 1.37 21.0 ± 0.5 °C
Executive summary:

The determination was carried out using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995,and Method 830.7550 of the OCSPP Guidelines.

The test system consisted of an aqueous and an n-octanol phase in the same vessel. A defined amount of test item was added (pre-dissolved in the appropriate phase). Partition of the test item between both phases was achieved by inversion of the mixture. The temperature was in the range of 20 to 25 °C and kept constant (± 1 °C).

Conclusion

The partition coefficient of the test item is shown in the following table:

Test item constituent

Partition coefficient

Log10Kow

Temperature (°C)

C8 alkyl amine

11.8

1.07

21.0±0.5 °C

Dibutylphosphorothioate

23.4

1.37

21.0±0.5 °C

 

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