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Diss Factsheets

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: 20 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:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - 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:
Amines, C16-18-(even numbered, saturated and unsaturated) alkyl, O,O-di-Bu phosphorothioates
Molecular formula:
Not applicable - UVCB
IUPAC Name:
Amines, C16-18-(even numbered, saturated and unsaturated) alkyl, O,O-di-Bu phosphorothioates
Constituent 2
Chemical structure
Reference substance name:
C16-18-(even numbered, saturated and unsaturated)-alkylamines
EC Number:
627-034-4
Cas Number:
1213789-63-9
Molecular formula:
R-NH2 R = alkyl mainly C16-18-(even numbered, saturated and unsaturated)-alkyl
IUPAC Name:
C16-18-(even numbered, saturated and unsaturated)-alkylamines
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-19574
Appearance/Physical state: Amber colored viscous liquid
Batch: X-19574-00-00
Purity: 100% (UVCB)
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:
4.61
Temp.:
21.2 °C
Remarks on result:
other: Constituent C16 – C18 alkyl amines
Key result
Type:
log Pow
Partition coefficient:
2.73
Temp.:
21.2 °C
Remarks on result:
other: Constituent Dibutylphosphorothioate

Any other information on results incl. tables

 Results

PreliminaryAssessment

Visual solubility in n-octanol:           >12.7 g/L
Solubility in water:                            2.84 x 10-2 g/L (dibutylphosphorothioate)
                                                          3.30 x 10-3g/L (C16 – C18 alkyl amines)
Approximate Kow:                           >447 (dibutylphosphorothioate)
                                                           >3.85 x 103(C16 – C18 alkyl amines)
Approximate Log10 Kow:                >2.65 (dibutylphosphorothioate)
                                                           >3.59 (C16 – C18 alkyl amines)

Definitive Test

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


Organic Phase

Solution

Mean peakarea
 (C16 – C18 alkyl amines)

Mean peak area (dibutylphosphorothioate)

Standard 11.5 mg/L

2.823 x 107

3.031 x 105[1]

Standard 5.21 mg/L

1.647 x 107

3.009 x 105

Standard 1.15 mg/L

4.531 x 107

4.473 x 103

Standard 9.17 mg/L

2.139 x 107[1]

4.893 x 104

Standard 2.29 mg/L

8.916 x 107

1.841 x 104

Standard 6.88 mg/L

2.070 x 107

5.680 x 104

Standard 4.58 mg/L

1.550 x 107

3.585 x 104

Standard 5.73 mg/L

1.798 x 107

3.615 x 104

Stock solution A

1.70 x 107

6.10 x 104

Sample 1

1.55 x 107

5.70 x 104

Sample 2

1.72 x 107

6.81 x 104

Sample 3

1.73 x 107

9.27 x 104

Sample 4

1.78 x 107

1.19 x 105

Sample 5

1.87 x 107

1.56 x 105

Sample 6

1.97 x 107

1.71 x 105

Stock solution B

3.56 x 107[2]

6.01 x 104

Standard 5.73 mg/L

3.777 x 107*

3.963 x 104

Standard 5.21 mg/L

3.422 x 107*

2.994 x 104

[1]Standard inconsistent with calibration, not included in the calibration curve.

[2]Significant increase in response for the amine constituent (positive mode) at the end of the analysis. Result from Stock A only used in further calculations.


Aqueous Phase

Solution

Mean peak area
 (C16 – C18 alkyl amines)

Mean peak area (dibutylphosphorothioate)

Standard 10.5 mg/L

2.114 x 107[3]

2.868 x 106

Standard 1.07 mg/L

2.909 x 106

2.191 x 105

Standard 7.87 mg/L

1.627 x 107*

2.269 x 106

Standard 1.05 x 10-2mg/L

6.166 x 104

2.928 x 103

Standard 5.25 mg/L

1.223 x 107*

1.608 x 106

Standard 5.25 x 10-2mg/L

1.820 x 105

6.844 x 103

Standard 2.62 mg/L

7.398 x 106

8.406 x 105

Standard 0.105 mg/L

3.472 x 105

1.625 x 104

Standard 1.05 mg/L

3.161 x 106

2.938 x 105

Standard 0.525 mg/L

1.600 x 106

1.263 x 105

Sample 1

7.84 x 104

3.76 x 105

Sample 2

4.25 x 104

5.30 x 105

Sample 3

6.67 x 104

6.19 x 105

Sample 4

9.24 x 104

5.88 x 105

Sample 5

1.83 x 105

8.04 x 105

Sample 6

1.53 x 105

9.08 x 105

Standard 1.05 mg/L

3.005 x 106

4.228 x 105

Standard 1.07 mg/L

3.233 x 106

4.255 x 105


[3]Higher concentrationstandards were not included in the calibration curve as all the sample responses were lower than the equivalent response for the 0.1 mg/L standard.

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

 C16 – C18 alkyl amines

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

28.8

937

25.3

2.70 x 10-2

1.46 x 10-3

7.5

87.8

2

28.8

1.07 x 103

28.8

2.50 x 10-3

1.35 x 10-4

7.5

99.9

3

41.7

1.08 x 103

42.2

1.90 x 10-2

7.41 x 10-4

7.4

101

4

41.7

1.12 x 103

43.8

3.66 x 10-2

1.43 x 10-3

7.5

105

5

57.7

1.19 x 103

64.4

9.87 x 10-2

2.67 x 10-3

7.3

112

6

57.7

1.20 x 103

64.5

7.77 x 10-2

2.10 x 10-3

7.3

112

pH of n-octanol saturated water:       5.6
Temperature:                                      21.2±0.5 °C

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

C16 – C18 alkyl amines

Sample number

Organic/aqueous volume ratio

Partition coefficient

Log10 Kow

Mean partition coefficient

1

1:2

3.47 x 104

4.54

2.31 x 105

2

4.28 x 104

5.63

3

1:1

5.70 x 104

4.76

4.38 x 104

4

3.07 x 104

4.49

5

2:1

1.21 x 104

4.08

1.37 x 104

6

1.54 x 104

4.19

Mean Kow: 9.62 x 104        log10 Kow: 4.61       Kowstandard deviation: 1.63 x 105


* 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 Constituent

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

40.6

1.45 x 103

39.1

2.35

0.127

7.5

96.5

2

40.6

1.61 x 103

43.4

3.30

0.178

7.5

107

3

58.7

1.94 x 103

75.8

3.86

0.150

7.4

129

4

58.7

2.25 x 103

87.7

3.66

0.143

7.5

150

5

81.3

2.62 x 103

142

5.03

0.136

7.3

174

6

81.3

2.78 x 103

150

5.71

0.154

7.3

185

pH of n-octanol saturated water:       5.6
Temperature:                                    21.2 ± 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

Log10 Kow

Mean partition coefficient

1

1:2

616

2.79

552

2

487

2.69

3

1:1

504

2.70

559

4

614

2.79

5

2:1

521

2.72

504

6

486

2.69

Mean Kow: 538       log10 Kow: 2.73       Kow standard deviation: 61.1

* 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 as follows:

Test item constituent Partition coefficient Log10 Kow Temperature (°C)
C16 – C18 alkyl amines 9.62 x 104 4.61 21.2 ± 0.5 °C
Dibutylphosphorothioate 538 2.73 21.2 ± 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 has been determined to be as follows:

Test item constituent

Partition coefficient

Log10 Kow

Temperature (°C)

C16 – C18 alkyl amines

9.62 x 104

4.61

21.2 ± 0.5 °C

Dibutylphosphorothioate

538

2.73

21.2 ± 0.5 °C