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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:
2 August 2006 to 8 December 2006
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study conducted to GLP in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.518 - 6.5
Temp.:
30 °C
pH:
ca. 9
Details on results:
Preliminary estimate
Approximate solubility in n-octanol: 1.67 g/l
Approximate solubility in water: <1.03 x 10^-2 g/l
Approximate Pow: >162
Log10 Pow: >2.21

Definitive test results

Calibration

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

Table 1.

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

2.692

2.692

2.692

 

Table 2.

Standard

Retention Time (mins)

Mean Retention Time (mins)

Capacity Factor (k)

Log10k

Log10Pow

Injection 1

Injection 2

Benzyl alcohol

3.304

3.305

3.305

0.228

-0.643

1.1

Benzene

4.728

4.73

4.729

0.757

-0.121

2.1

Tolulene

5.476

5.478

5.477

1.035

1.48 x 10-2

2.7

Naphthalene

6.109

6.111

6.11

1.27

0.104

3.6

Phenanthrene

8.487

8.491

8.489

2.153

0.333

4.5

Triphenylamine

13.796

13.804

13.8

4.126

0.616

5.7

DDT

16.476

16.483

16.48

5.122

0.709

6.5

Partition coefficient of sample

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

Table 3.

Peak

Injection

Retention Time (mins)

Capacity Factor (k)

Log10k

Log10Pow

Mean Log10Pow

1

1

3.365

0.25

-0.602

0.519

0.518

2

3.364

0.25

-0.603

0.517

2

1

3.469

0.289

-0.54

0.789

0.789

2

3.469

0.289

-0.54

0.789

3

1

3.666

0.362

-0.442

1.21

1.21

2

3.664

0.361

-0.442

1.21

4

1

3.976

0.477

-0.322

1.73

1.73

2

3.977

0.477

-0.321

1.73

5

1

4.253

0.58

-0.237

2.1

2.1

2

4.254

0.58

-0.236

2.1

6

1

4.525

0.681

-0.167

2.4

2.41

2

4.54

0.686

-0.163

2.41

7

1

4.741

0.761

-0.119

2.61

2.61

2

4.741

0.761

-0.119

2.61

8

1

5.571

1.069

-2.92 x 10-2

3.24

3.24

2

5.571

1.069

-2.92 x 10-2

3.24

9

1

6.101

1.266

0.103

3.56

3.56

2

6.106

1.268

0.103

3.56

10

1

6.773

1.516

0.181

3.9

3.9

2

6.775

1.517

0.181

3.9

11

1

7.428

1.759

0.245

4.18

4.18

2

7.429

1.76

0.245

4.18

12

1

7.791

1.894

0.277

4.32

4.32

2

7.788

1.893

0.277

4.32

13

1

12.359

3.591

0.555

5.52

5.53

2

12.559

3.665

0.564

5.55

14

1

15.73

4.843

0.685

6.08

6.08

2

15.742

4.848

0.686

6.08

15

1

17.557

5.522

0.742

6.32

6.32

2

17.555

5.521

0.742

6.32

16

1

19.892

6.389

0.805

>6.50

>6.50

2

19.894

6.39

0.806

>6.50

17

1

25.205

8.363

0.922

>6.50

>6.50

2

25.2

8.361

0.922

>6.50

18

1

29.08

9.802

0.991

>6.50

>6.50

2

29.167

9.853

0.993

>6.50

19

1

30.926

10.488

1.02

>6.50

>6.50

2

30.921

10.486

1.02

>6.50

20

1

32.055

10.908

1.04

>6.50

>6.50

2

32.063

10.91

1.04

>6.50

21

1

34.11

11.671

1.07

>6.50

>6.50

2

34.123

11.676

1.07

>6.50

22

1

35.143

12.055

1.08

>6.50

>6.50

2

35.157

12.06

1.08

>6.50

Overall log10 Pow: 0.518 to >6.50

Partition coefficient: 3.30 to >3.16 x 106

By percentage area normalisation, 96.2% of the test material had a log10 Pow value greater than 3.00 and 39.2% had a log10 Pow value greater than 6.50.

Discussion

Substances having a log10 Pow greater than 3 are regarded as having the potential to bioaccumulate in the environment.

The mobile phase was adjusted to pH 9 to ensure the test material was tested in its non-ionised form. The dissociation constants of the cyclic tertiary amine groups were estimated to be 6.19 and 6.57.

Conclusions:
The partition coefficient of the test material has been determined to be in the range 3.30 to greater than 3.16 x 10^6, log10 Pow 0.518 to greater than 6.50. By percentage area normalisation, 96.2% of the test material had a log10 Pow greater than 3.00 and 39.2% had a log10 Pow greater than 6.50.
Executive summary:

In a general physico-chemical properties study (0370/0351), the partition coefficient of the test material was determined to be in the range 3.30 to greater than 3.16 x 106, log10 Pow 0.518 to greater than 6.50, according to OECD Test Method 117. By percentage area normalisation, 96.2% of the test material had a log10 Pow greater than 3.00 and 39.2% had a log10 Pow greater than 6.50.

Description of key information

The partition coefficient of the test material has been determined to be in the range 3.30 to greater than 3.16 x 10^6, log10 Pow 0.518 to greater than 6.50. By percentage area normalisation, 96.2 % of the test material had a log10 Pow greater than 3.00 and 39.2 % had a log10 Pow greater than 6.50.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.2
at the temperature of:
30 °C

Additional information

In a general physico-chemical properties study (0370/0351), the partition coefficient of the test material was determined to be in the range 3.30 to greater than 3.16 x 10^6, log10Pow 0.518 to greater than 6.50, according to OECD Test Method 117. By percentage area normalisation, 96.2 % of the test material had a log10Pow greater than 3.00 and 39.2 % had a log10Pow greater than 6.50. The weighted average log10Pow value is 5.2

The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

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