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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:
20 July 2018 to 24 October 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Date of Inspection: 18 July 2017 to 20 July 2017 Date on Certificate: 28 November 2017
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Partition coefficient:
> 2 - <= 3 200 000
Temp.:
30 °C
pH:
7.5
Remarks on result:
other: Result for the cationic (alkylamine) components reported as In the range <2.0 to >3.2E6
Type:
log Pow
Partition coefficient:
>= 0.3 - <= 6.5
Temp.:
30 °C
pH:
7.5
Remarks on result:
other: Result for the cationic (alkylamine) components reported as in the range <0.30 to >6.5
Key result
Type:
Pow
Partition coefficient:
> 6.5
Temp.:
30 °C
pH:
7.5
Remarks on result:
other: Result reported for the anionic (alkylphosphate) components
Type:
log Pow
Partition coefficient:
> 3 200 000
Temp.:
30 °C
pH:
7.5
Remarks on result:
other: Result reported for the anionic (alkylphosphate) components
Details on results:
The log10 Pow was calculated to be in the range 1.6 to 6.3 for the salted alkylamines and in the range -2.4 to 2.9 for the salted octylphosphates.

Cationic (alkylamine) components

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Table 2

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

1.641

1.642

1.642

Table 3

Standard

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Injection 1

Injection 2

Mean

2-butanone

2.048

2.048

2.048

0.248

-0.606

0.3

Toluene

4.325

4.320

4.323

1.633

0.213

2.7

Naphthalene

5.166

5.157

5.162

2.144

0.331

3.6

Phenanthrene

8.491

8.470

8.481

4.166

0.620

4.5

Triphenylamine

17.595

15.543

17.569

9.703

0.987

5.7

DDT

22.272

22.190

22.231

12.54

1.098

6.5

Partition coefficient of sample

The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:

Table 4

Peak

Injection

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Mean Log10POW

POW

1

1

1.137

< 0.248

< -0.606

< 0.30

< 0.30

< 2.0

2

1.143

< 0.248

< -0.606

< 0.30

2

1

1.333

< 0.248

< -0.606

< 0.30

< 0.30

< 2.0

2

1.343

< 0.248

< -0.606

< 0.30

3

1

1.477

< 0.248

< -0.606

< 0.30

< 0.30

< 2.0

2

1.488

< 0.248

< -0.606

< 0.30

4

1

2.068

0.260

- 0.585

0.176

0.20

1.60

2

2.083

0.269

- 0.570

0.230

5

1

3.512

1.140

0.057

2.50

2.49

312

2

3.507

1.136

0.056

2.49

6

1

4.498

1.740

0.241

3.16

3.18

1.52 x 103

2

4.577

1.788

0.252

3.20

7

1

4.811

1.931

0.286

3.32

3.35

2.22 x 103

2

4.901

1.986

0.298

3.37

8

1

7.521

3.582

0.554

4.29

4.32

2.08 x 104

2

7.711

3.698

0.568

4.34

9

1

33.132

> 12.54

1.283

> 6.5

> 6.5

> 3.2 x 106

2

33.498

> 12.54

1.288

> 6.5

Overall log10 Pow: In the range: < 0.30 to > 6.5

Overall partition coefficient: In the range < 2.0 to > 3.2E6

Anionic (alkylphosphate) components

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Table 5

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

1.640

1.640

1.640

Table 6

Standard

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Injection 1

Injection 2

Mean

2-butanone

2.046

2.046

2.046

0.248

-0.606

0.3

Toluene

4.291

4.288

4.290

1.616

0.208

2.7

Naphthalene

5.114

5.110

5.112

2.117

0.326

3.6

Phenanthrene

8.363

8.356

8.360

4.097

0.613

4.5

Triphenylamine

17.240

17.220

17.230

9.506

0.978

5.7

DDT

21.799

21.781

21.790

12.29

1.089

6.5

Partition coefficient of sample

The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:

Table 7

Peak

Injection

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Mean Log10POW

POW

1

1

24.615

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

24.012

> 12.29

> 1.089

> 6.5

2

1

28.825

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

28.508

> 12.29

> 1.089

> 6.5

3

1

31.451

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

31.434

> 12.29

> 1.089

> 6.5

4

1

32.902

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

32.911

> 12.29

> 1.089

> 6.5

5

1

40.747

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

41.022

> 12.29

> 1.089

> 6.5

6

1

45.634

> 12.29

> 1.089

> 6.5

> 6.5

> 3.2 x 106

2

45.976

> 12.29

> 1.089

> 6.5

Overall log10 Pow: > 6.5

Overall Partition coefficient: > 3.2E6

As the test item is a complex mixture of long chain alkyl amines salted with mono- and di-octyl phosphate, it was considered that the HPLC method would be suitable for determining the partition coefficient.

As the test item consists of a complex mixture of amine-phosphate salts, the test was performed at approximately neutral pH, with the test item being tested in its ionised (salted) form.

Conclusions:
The partition coefficient of the test item at pH 7.5 has been determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item.
Executive summary:

The partition coefficient was determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item, at pH 7.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

The partition coefficient of the test item at pH 7.5 has been determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than  6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item.

Key value for chemical safety assessment

Additional information

The partition coefficient was determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item, at pH 7.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.