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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental start date: 19 August 2015 Experimental completion date: 24 December 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
The determination was carried out using the shake-flask method, designed to be compatible with Method A8 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.
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
other: The concentration of test item in the sample solutions was determined by high performance liquid chromatography – mass spectrometry (HPLC-MS).
Key result
Type:
Pow
Partition coefficient:
0.792
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Monoalkyl phosphate
Remarks:
Result for Monoalkyl phosphate
Key result
Type:
log Pow
Partition coefficient:
0.988
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Monoalkyl phosphate
Remarks:
Result for Monoalkyl phosphate
Key result
Type:
Pow
Partition coefficient:
5.91
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Dialkyl pyrophosphate
Remarks:
Result for Dialkyl pyrophosphate
Key result
Type:
log Pow
Partition coefficient:
0.771
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Dialkyl pyrophosphate
Remarks:
Result for Dialkyl pyrophosphate
Key result
Type:
Pow
Partition coefficient:
74.1
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Dialkyl phosphate
Remarks:
Result for Dialkyl phosphate
Key result
Type:
log Pow
Partition coefficient:
1.87
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Dialkyl phosphate
Remarks:
Results for Dialkyl phosphate
Key result
Type:
Pow
Partition coefficient:
483
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Trialkly pyrophosphate
Remarks:
Fesult for Trialkly pyrophosphate
Key result
Type:
log Pow
Partition coefficient:
2.68
Temp.:
20 °C
pH:
4.6
Remarks on result:
other: Trialkly pyrophosphate
Remarks:
Result for Trialkly pyrophosphate
Details on results:
Please see below

Preliminary estimate

 

The preliminary estimates of partition coefficient at 20.0 ± 0.5 °C for the four components are shown in the table below. The aqueous phase had a pH of 4.6.

 

Table 13

 

 

Peak

 

Component of Test Item

 

Pow

 

Log10Pow

1

Monoalkyl phosphate

-1.21 x 10-2

0.973

2

Dialkyl pyrophosphate

7.37

0.867

3

Dialkyl phosphate

105

2.02

4

Trialkly pyrophosphate

>941

>2.97

 

There was no discernible peak for Peak 4, so a limit value was calculated based on the lowest calibration standard used.

Definitive test

 

Typical chromatography is presented in the attached Appendix 2. The mean peak areas relating to the standard and sample solutions are shown in the following tables:

 

Table 14 – Aqueous Phase

 

 

Solution

Mean Peak Area

Peak 1

Peak 2

Peak 3

Peak 4

Standard 0.53 mg/L

5.719 x103

5.441 x104

4.504 x104

1.493 x104

Standard 2.65 mg/L

1.997 x104

1.481 x105

2.285 x105

5.745 x104

Standard 5.11 mg/L

3.297 x104

2.546 x105

3.859 x105

1.476 x105

Standard 7.94 mg/L

5.539 x104

4.248 x105

5.862 x105

2.621 x105

Standard 10.6 mg/L

7.900 x104

6.302 x105

9.584 x105

3.915 x105

Standard 21.2 mg/L

1.828 x105

1.268 x106

1.919 x106

7.962 x105

Standard 31.8 mg/L

2.975 x105

1.896 x106

2.613 x106

1.131 x106

Sample 1

1.761 x105

3.145 x105

5.313 x105

1.223 x103

Sample 2

1.657 x105

3.011 x105

5.340 x105

1.495 x103

Sample 3

1.004 x105

2.699 x105

5.578 x105

2.101 x103

Sample 4

9.565 x104

2.673 x105

5.824 x105

1.940 x103

Sample 5

5.118 x104

1.991 x105

5.409 x105

2.857 x103

Sample 6

5.611 x104

2.596 x105

7.223 x105

1.456 x103

 

Table 15 – Organic Phase

 

 

Solution

Mean Peak Area

Peak 1

Peak 2

Peak 3

Peak 4

Standard 5.30 mg/L

3.698 x104

2.932 x105

5.779 x105

1.299 x105

Standard 10.6 mg/L

5.341 x104

6.080 x105

1.155 x106

3.087 x105

Standard 21.2 mg/L

1.455 x105

1.235 x106

2.046 x106

7.494 x105

Standard 25.6 mg/L

2.226 x105

1.514 x106

2.469 x106

9.273 x105

Standard 31.8 mg/L

2.091 x105

1.824 x106

3.018 x106

1.196 x106

Standard 42.4 mg/L

3.312 x105

2.397 x106

3.904 x106

1.509 x106

Standard 53.0 mg/L

5.156 x105

3.030 x106

4.743 x106

1.900 x106

Sample 1

1.192 x105

1.979 x106

3.681 x106

1.398 x106

Sample 2

1.249 x105

2.004 x106

3.712 x106

1.367 x106

Sample 3

6.860 x104

1.720 x106

3.640 x106

1.363 x106

Sample 4

7.297 x104

1.679 x106

3.613 x106

1.373 x106

Sample 5

4.089 x104

1.348 x106

3.587 x106

1.358 x106

Sample 6

2.475 x104

1.032 x106

3.544 x106

1.244 x106

Stock A

3.309 x105

2.366 x106

3.750 x106

1.452 x106

Stock B

2.949 x105

2.289 x106

3.706 x10

1.429 x106


 

 

Typical calibration curves from which the sample concentrations were interpolated are shown in the attached Figures (Figure 5 to Figure 8).

 

The total weights (mg) and analysed concentration (mg/L) of the respective phases for Peak 1 are shown in the following table:

 

Table 16 – Peak 1

 

 

SampleNumber

 

TotalWeight(mg)*

Organic Phase

Aqueous Phase

 

 

% Recovery

AnalyzedConcentration(mg/L)

Weight (mg)

AnalyzedConcentration(mg/L)

Weight (mg)†

 

pH

1

36.8

464

17.6

522

19.8

3.6

102

2

36.8

483

18.3

497

18.9

4.2

101

3

25.2

276

7.16

325

16.9

4.4

95.6

4

25.2

294

7.64

312

16.2

4.5

94.7

5

15.5

147

2.36

177

11.4

4.6

88.6

6

13.5

58

0.809

193

10.8

4.7

85.8

 

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

 

Table 17 – Peak 1

 

Sample Number

Organic/AqueousVolume Ratio

 

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

0.888

-5.16x 10-2

 

0.930

2

0.971

-1.28 x 10-2

3

 

1:2

0.848

-7.15 x 10-2

 

0.895

4

0.943

-2.57 x 10-2

5

 

1:4

0.831

-8.07 x 10-2

 

0.565

6

0.299

-0.524

* From analysis of the stock solution

† From analysis of the respective phase

The total weights (mg) and analysed concentration (mg/L) of the respective phases for Peak 2 are shown in the following table:

 

Table 18 – Peak 2

 

 

SampleNumber

 

TotalWeight(mg)*

Organic Phase

Aqueous Phase

 

 

% Recovery

AnalyzedConcentration(mg/L)

Weight (mg)

AnalyzedConcentration(mg/L)

Weight (mg)†

 

pH

1

38.5

857

32.6

139

5.27

3.6

98.4

2

38.5

869

33

133

5.06

4.2

98.9

3

26.3

743

19.3

120

6.22

4.4

97.0

4

26.3

725

18.9

118

6.16

4.5

95.0

5

16.2

581

9.29

88.9

5.69

4.6

92.4

6

14.2

444

6.22

115

6.45

4.7

89.3

 

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

 

Table 19 – Peak 2

 

SampleNumber

Organic/AqueousVolume Ratio

 

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

6.18

0.791

 

6.35

2

6.53

0.815

3

 

1:2

6.22

0.794

 

6.17

4

6.12

0.787

5

 

1:4

6.53

0.815

 

5.19

6

3.86

0.586

* From analysis of the stock solution

† From analysis of the respective phase

The total weights (mg) and analysed concentration (mg/L) of the respective phases for Peak 3 are shown in the following table:

 

Table 20 – Peak 3

 

 

SampleNumber

 

TotalWeight(mg)*

Organic Phase

Aqueous Phase

 

 

% Recovery

AnalyzedConcentration(mg/L)

Weight (mg)

AnalyzedConcentration(mg/L)

Weight (mg)†

 

pH

1

38.3

993

37.7

12.3

0.469

3.6

99.8

2

38.3

1002

38.1

12.4

0.471

4.2

101

3

26.2

980

25.5

12.9

0.671

4.4

99.9

4

26.2

972

25.3

13.4

0.699

4.5

99.2

5

16.1

965

15.4

12.5

0.802

4.6

101

6

14.1

951

13.3

16.5

0.923

4.7

101

 

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

 

Table 21 – Peak 3

 

SampleNumber

Organic/AqueousVolume Ratio

 

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

80.5

1.91

 

80.7

2

80.9

1.91

3

 

1:2

76.0

1.88

 

74.2

4

72.4

1.86

5

 

1:4

76.9

1.89

 

67.3

6

57.8

1.76


 

 

The total weights (mg) and analysed concentration (mg/L) of the respective phases for Peak 4 are shown in the following table:

 

Table 22 – Peak 4

 

 

SampleNumber

 

TotalWeight(mg)*

Organic Phase

Aqueous Phase

 

 

% Recovery

Analyzed Concentration (mg/L)

Weight (mg)

Analyzed Concentration (mg/L)

Weight (mg)†

 

pH

1

37.6

959

36.5

1.89

7.17 x 10-2

3.6

97.1

2

37.6

937

35.6

1.90

7.22 x 10-2

4.2

94.9

3

25.7

935

24.3

1.93

0.100

4.4

94.8

4

25.7

942

24.5

1.92

9.99 x 10-2

4.5

95.6

5

15.8

931

14.9

1.97

0.126

4.6

94.9

6

13.9

852

11.9

1.90

0.106

4.7

86.9

 * From analysis of the stock solution

† From analysis of the respective phase

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

 

Table 23 – Peak 4

 

SampleNumber

Organic/AqueousVolume Ratio

 

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

509

2.71

 

501

2

493

2.69

3

 

1:2

484

2.69

 

487

4

490

2.69

5

 

1:4

474

2.68

 

461

6

449

2.65


 The overall results for the four peaks are shown in the following table:

 

Table 24

 

 

Peak

 

Component of Test Item

 

Mean Pow

 

Mean Log10Pow

Mean PowStandard Deviation

1

Monoalkyl phosphate

0.797

-9.88 x 10-2

0.250

2

Dialkyl pyrophosphate

5.91

0.771

1.02

3

Dialkyl phosphate

74.1

1.87

8.59

4

Trialkly pyrophosphate

483

2.68

20.3

 

pH of n-octanolsaturated water:       5.4                  Temperature:              23.5 ± 0.5°C

Conclusions:
The partition coefficient of the test item has been determined at 23.5 ± 0.5 °C and the results are as follows:

Table 25

Component of Test Item Pow Log10 Pow
Monoalkyl phosphate 0.797 -9.88 x 10-2
Dialkyl pyrophosphate 5.91 0.771
Dialkyl phosphate 74.1 1.87
Trialkly pyrophosphate 483 2.68
Executive summary:

Partition Coefficient (n-octanol/water). The partition coefficient was determined at

23.5 ± 0.5 °C using the shake-flask method, designed to be compatible with Method A8 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. The results are as follows:

 

Table 2

 

 

Component of Test Item

 

Pow

 

Log10Pow

Monoalkyl phosphate

0.797

-9.88 x 10-2

Dialkyl pyrophosphate

5.91

0.771

Dialkyl phosphate

74.1

1.87

Trialkly pyrophosphate

483

2.68

Description of key information

Partition Coefficient (n-octanol/water). 

The partition coefficient was determined at 23.5 ± 0.5 °C using the shake-flask method, designed to be compatible with Method A8 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. The results are as follows:

 

Table 2

 

 Component of Test Item

 Pow

 Log10Pow

Monoalkyl phosphate

0.797

-9.88 x 10-2

Dialkyl pyrophosphate

5.91

0.771

Dialkyl phosphate

74.1

1.87

Trialkly pyrophosphate

483

2.68

Key value for chemical safety assessment

Log Kow (Log Pow):
2.68
at the temperature of:
23.5 °C

Additional information

log Kow ≤ 4.5, the log Kow of the registered substance is lower than 4.5 (maximum log Kow measured at 2.68)