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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
28 August 2017 to 30 August 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: EU Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”
Version / remarks:
Commission Regulation (EU) No 2016/266 of 7 December 2015 amending, for the purpose of its adaptation to technical progress, the Annex to Regulation (EC) No 440/2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”, Official Journal of the European Union L 54 of 01 March 2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
Organisation for Economic Co-operation and Development (OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13 April 2004
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
No further details specified in the study report.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
Remarks on result:
other: pH not specified
Key result
Type:
log Pow
Partition coefficient:
> 3.17 - < 6.29
Temp.:
25 °C
Remarks on result:
other: pH not specified
Details on results:
The capacity factor k and log Pow for the main components of AMINOX® on the chromatograms were calculated based on the calibration data obtained with the reference substances.
The estimated log Pow values are in the following: 3.17 ± 0.006, 3.99 ± 0.003, 6.29 ± 0.001 and > 6.5 (with 95% confidence interval).

Measured and calculated data of the reference substances

Chemical name

Log Pow

Retention time

(min)

Log k

Repeatability ∆ log Pow (max-min) log unit

Reproducibility ∆ log Pow (OECD 117- Calculated)

log unit

Log Pow

OECD 117

Calculated

Calculated

Thiourea

-

2.13

For determination of dead time

2.13

2.13

2.13

2.13

2.13

Mean

2.13

CV%

0.0

Benzonitrile

1.6

3.44

-0.211

0.01

0.2

1.4

3.44

-0.211

1.4

3.44

-0.211

1.4

3.45

-0.208

1.4

3.44

-0.211

1.4

3.44

-0.211

1.4

Mean

3.44

-0.211

1.4

CV%

0.1

-

-

Methyl benzoate

2.1

4.07

-0.041

0.01

0.1

2.2

4.08

-0.038

2.2

4.08

-0.038

2.2

4.07

-0.041

2.2

4.08

-0.038

2.2

4.08

-0.38

2.2

Mean

4.08

-0.039

2.2

CV%

0.1

-

-

Ethyl benzoate

2.6

4.90

0.114

0.01

0.2

2.8

4.90

0.114

2.8

4.90

0.114

2.8

4.90

0.114

2.8

4.90

0.114

2.8

4.89

0.113

2.8

Mean

4.90

0.114

2.8

CV%

0.1

-

-

Benzophenone

3.2

5.29

0.171

0.01

0.1

3.1

5.29

0.171

3.1

5.29

0.171

3.1

5.29

0.171

3.1

5.29

0.171

3.1

5.30

0.173

3.1

Mean

5.29

0.172

3.1

CV%

0.1

-

-

Naphtalene

3.6

6.46

0.308

0.00

0.1

3.7

6.46

0.308

3.7

6.47

0.309

3.7

6.47

0.309

3.7

6.47

0.309

3.7

6.46

0.308

3.7

Mean

6.47

0.309

3.7

CV%

0.1

-

-

DDT

6.5

20.17

0.928

0.00

0.1

6.4

20.17

0.928

6.4

20.16

0.928

6.4

20.18

0.928

6.4

20.18

0.928

6.4

20.18

0.928

6.4

Mean

20.17

0.928

6.4

CV%

0.0

-

-

 

Measured and calculated data of the test item

 

Retention time (min)

Log k

Log Pow

Pow

Calculated data

AMINOX®

Peak 1

5.43

0.190

3.17

1480

5.42

0.189

3.16

1460

5.43

0.190

3.17

1480

5.44

0.191

3.18

1500

5.43

0.190

3.17

1480

5.43

0.190

3.17

1480

Mean

5.43

0.190

3.17

1480

Conf. (95%)

0.01

-

0.006

20

CV%

0.1

-

-

-

AMINOX®

Peak 2

7.18

0.375

3.98

9638

7.18

0.375

3.98

9638

7.18

0.375

3.98

6938

7.19

0.376

3.99

9722

7.19

0.376

3.99

9722

7.19

0.376

3.99

9722

Mean

7.19

0.375

3.99

9680

Conf. (95%)

0.1

-

0.003

73

CV%

0.1

-

-

-

AMINOX®

Peak 3

18.98

0.898

6.29

1944685

18.97

0.898

6.29

1939607

18.97

0.898

6.29

1939607

18.98

0.898

6.29

1944685

18.98

0.898

6.29

1944685

18.99

0.989

6.29

1949773

Mean

18.98

0.898

6.29

1943840

Conf. (95%)

0.01

-

0.001

6087

CV%

0.0

-

-

-

AMINOX®

Peak 4

25.29

1.036

>6.5

-

25.29

1.036

>6.5

-

25.32

1.037

>6.5

-

25.32

1.037

>6.5

-

25.32

1.037

>6.5

-

25.36

1.037

>6.5

-

Mean

25.32

1.037

>6.5

-

Conf. (95%)

0.03

-

-

-

CV%

0.1

-

-

-

AMINOX®

Peak 5

33.35

1.166

>6.5

-

33.35

1.166

>6.5

-

33.43

1.167

>6.5

-

33.43

1.167

>6.5

-

33.52

1.168

>6.5

-

33.51

1.168

>6.5

-

Mean

33.43

1.167

>6.5

-

Conf. (95%)

0.08

-

-

-

CV%

0.2

-

-

-

 

Conclusions:
The capacity factor k and log Pow for the main components of AMINOX® on the chromatograms were calculated based on the calibration data obtained with the reference substances.
The estimated log Pow values are in the following: 3.17 ± 0.006, 3.99 ± 0.003, 6.29 ± 0.001 and > 6.5 (with 95% confidence interval).
Executive summary:

The partition coefficient (P) is defined as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system. In this case there is a partitioning between the mobile solvent phase and the hydrocarbon stationary phase. This enables the relationship between the retention time on a reverse-phase column and the n-octanol/water partition coefficient to be established.

The purpose of this study was to determine the partition coefficient of AMINOX®.

 

The test method uses HPLC for determination of the partition coefficient according to the following guidelines:

Commission Regulation (EU) No 2016/266 of 7 December 2015 amending, for the purpose of its adaptation to technical progress, the Annex to Regulation (EC) No 440/2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”, Official Journal of the European Union L 54 of 01 March 2016

Organisation for Economic Co-operation and Development (OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13 April 2004

 

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.

The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.

 

The capacity factor k and log Pow for the main components of AMINOX® on the chromatograms were calculated based on the calibration data obtained with the reference substances.

 

The estimated log Pow values are in the following: 3.17 ± 0.006, 3.99 ± 0.003, 6.29 ± 0.001 and > 6.5 (with 95% confidence interval).

Description of key information

The estimated log Pow values are in the following: 3.17 ± 0.006, 3.99 ± 0.003, 6.29 ± 0.001 and > 6.5 (with 95% confidence interval).

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5
at the temperature of:
25 °C

Additional information

The purpose of the study was to determine the partition coefficient of AMINOX®.

The test method uses HPLC for determination of the partition coefficient.

 

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.

The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.

 

The capacity factor k and log Pow for the main components of AMINOX® on the chromatograms were calculated based on the calibration data obtained with the reference substances.

 

The estimated log Pow values are in the following: 3.17 ± 0.006, 3.99 ± 0.003, 6.29 ± 0.001 and > 6.5 (with 95% confidence interval).