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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:
March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
Remarks on result:
other: Results for 3 main components
Type:
log Pow
Partition coefficient:
> 1.38 - < 6.5
Temp.:
25 °C
Remarks on result:
other: Values reported for other peaks, but not the main components: impurities
Details on results:
The chromatogram showed a total of 13 peaks and the log Pow was calculated for all of them. However the 3 main peaks, being the largest in size and also the latest eluting which represent the 3 main components of this multiconstituent material all had a calculated log Pow of >6.5. This is also consistent with QSAR predictions using the Episuite KOWWIN software which predicts values ranging from 11 - 11.4 for the 3 main components.

Table 1.: Measured and calculated data of the reference substances

Chemical name

log Pow

Retention time (min)

log k

Repeatability
Dlog Pow
log unit

Reproducibility
log unit

log Pow

OECD 117

Calculated

Calculated

Thiourea

-

2.37

for determination of dead time

2.38

2.37

2.37

2.37

2.38

Mean

2.37

CV%

0.2

Benzonitrile

1.6

3.28

-0.418

0.04

0.2

1.4

3.28

-0.418

1.4

3.29

-0.413

1.4

3.29

-0.413

1.4

3.29

-0.413

1.4

3.30

-0.408

1.4

Mean

3.29

-0.414

1.4

CV%

0.2

-

-

Methyl benzoate

2.1

3.75

-0.237

0.03

0.1

2.2

3.74

-0.240

2.2

3.74

-0.240

2.2

3.74

-0.240

2.2

3.74

-0.240

2.2

3.73

-0.243

2.2

Mean

3.74

-0.240

2.2

CV%

0.2

-

-

Ethyl benzoate

2.6

4.29

-0.093

0.01

0.2

2.8

4.30

-0.091

2.9

4.29

-0.093

2.8

4.29

-0.093

2.8

4.29

-0.093

2.8

4.29

-0.093

2.8

Mean

4.29

-0.092

2.8

CV%

0.1

-

-

Benzophenone

3.2

4.46

-0.056

0.01

0.2

3.0

4.46

-0.056

3.0

4.45

-0.058

3.0

4.46

-0.056

3.0

4.46

-0.056

3.0

4.46

-0.056

3.0

Mean

4.46

-0.056

3.0

CV%

0.1

-

-


 

 

Table 2: Measured and calculated data of test item

 

Retention time (min)

log k

log Pow

Pow

Calculated data

Solvent Blue 79B

peak 1

3.27

-0.423

1.38

23.9

3.27

-0.423

1.38

23.9

3.27

-0.423

1.38

23.9

3.27

-0.423

1.38

23.9

3.28

-0.418

1.40

25.1

3.27

-0.423

1.38

23.9

Mean

3.27

-0.422

1.38

24.1

Conf.(95%)

-

-

0.009

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 2

4.33

-0.084

2.88

765

4.33

-0.084

2.88

765

4.32

-0.086

2.87

748

4.32

-0.086

2.87

748

4.33

-0.084

2.88

765

4.33

-0.084

2.88

765

Mean

4.33

-0.085

2.88

759

Conf.(95%)

-

-

0.005

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 3

5.32

0.094

3.67

4712

5.31

0.092

3.67

4642

5.32

0.094

3.67

4712

5.32

0.094

3.67

4712

5.32

0.094

3.67

4712

5.32

0.094

3.67

4712

Mean

5.32

0.094

3.67

4700

Conf.(95%)

-

-

0.003

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 4

6.77

0.268

4.45

27864

6.77

0.268

4.45

27864

6.76

0.267

4.44

27584

6.77

0.268

4.45

27864

6.77

0.268

4.45

27864

6.78

0.269

4.45

28174

Mean

6.77

0.268

4.45

 

Conf.(95%)

-

-

0.003

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 5

13.05

0.653

6.16

1433014

13.05

0.653

6.16

1433014

13.03

0.652

6.15

1421131

13.05

0.653

6.16

1433014

13.04

0.653

6.15

1427063

13.05

0.653

6.16

1433014

Mean

13.05

0.653

6.16

1430041

Conf.(95%)

-

-

0.002

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 6

17.47

-

-

-

17.48

-

-

-

17.47

-

-

-

17.48

-

-

-

17.46

-

-

-

17.48

-

-

-

Mean

17.47

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 7

18.97

-

-

-

18.91

-

-

-

18.90

-

-

-

18.94

-

-

-

18.93

-

-

-

18.95

-

-

-

Mean

18.93

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 8

22.40

-

-

-

22.41

-

-

-

22.40

-

-

-

22.41

-

-

-

22.40

-

-

-

22.41

-

-

-

Mean

22.41

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.0

-

-

-

Solvent Blue 79B

peak 9

24.73

-

-

-

24.74

-

-

-

24.72

-

-

-

24.73

-

-

-

24.71

-

-

-

24.75

-

-

-

Mean

24.73

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 10

26.89

-

-

-

26.84

-

-

-

26.87

-

-

-

26.87

-

-

-

26.88

-

-

-

26.90

-

-

-

Mean

26.88

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 11

35.07

-

-

-

35.08

-

-

-

35.06

-

-

-

35.07

-

-

-

35.05

-

-

-

35.08

-

-

-

Mean

35.07

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.0

-

-

-

Solvent Blue 79B

peak 12

36.63

-

-

-

36.65

-

-

-

36.63

-

-

-

36.63

-

-

-

36.62

-

-

-

36.67

-

-

-

Mean

36.64

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.1

-

-

-

Solvent Blue 79B

peak 13

52.37

-

-

-

52.38

-

-

-

52.36

-

-

-

52.36

-

-

-

52.37

-

-

-

52.40

-

-

-

Mean

52.37

-

-

-

Conf.(95%)

-

-

> 6.5

-

CV%

0.0

-

-

-

Conclusions:
The partition coefficient (log Pow) of Solvent Blue 79B was estimated using high performance liquid chromatography.
The test item showed 13 visible peaks, estimated log Pow of: 1.38 ± 0.09 to > 6.5 (with 95 % confidence interval). The 3 main components of this mutliconstituent material all have a log Pow of >6.5 and it is this value that will be used for the CSR.
Executive summary:

The partition coefficient (log Pow) of Solvent Blue 79B was estimated using high performance liquid chromatography in accordance with OECD method 117.

The test item showed 13 visible peaks and the log Pow was calculated for all of them.

This gave estimated log Pow of: 1.38 ± 0.09 to > 6.5 (with 95 % confidence interval).  The 3 main components of this

However the 3 main peaks, being the largest in size and also the latest eluting which represent the 3 main components of this multiconstituent material all had a calculated log Pow of >6.5.  This is also consistent with QSAR predictions using the Episuite KOWWIN software which predicts values ranging from 11 - 11.4 for the 3 main components. A value of >6.5 will be used for the CSR.

Description of key information

The partition coefficient (log Pow) of Solvent Blue 79B was estimated using high performance liquid chromatography according to method OECD 117.

The test item showed 13 visible peaks the log Pow of which ranged from 1.38 ± 0.09 to > 6.5

The 3 main components of this mutliconstituent material all have a log Pow of >6.5 and it is this value that will be used for the CSR.

Key value for chemical safety assessment

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

Additional information

The partition coefficient (log Pow) of Solvent Blue 79B was estimated using high performance liquid chromatography in accordance with OECD method 117.

The test item showed 13 visible peaks and the log Pow was calculated for all of them.

This gave estimated log Pow of: 1.38 ± 0.09 to > 6.5 (with 95 % confidence interval).  The 3 main components of this

However the 3 main peaks, being the largest in size and also the latest eluting which represent the 3 main components of this multiconstituent material all had a calculated log Pow of >6.5.  This is also consistent with QSAR predictions using the Episuite KOWWIN software which predicts values ranging from 11 - 11.4 for the 3 main components. A value of >6.5 will be used for the CSR.

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