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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:
03-March - 04 March 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
4,4'-oxydianiline
4,4'-diaminodiphenyl ether
CAS 101-80-4
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.72
Remarks on result:
other: pH and temperature were not recorded.
Details on results:
The three calibration series and three test item series were measured alternately. The partition coefficient pow was determined based on a calibration curve using 7 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 resulting calibration curve and the respective data are given in Figure 1 and Table 1, respectively. The equation of the curve fitted to the calibration points is as follows:
log k = 0.565 * log pow – 0.477 (Rsq = 0.984)

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

Chemical name

log pow

Retention time (min)

log k

Repeatability
Dlog pow
log unit

Accuracy
log unit

log pow

OECD 117

Calculated

Calculated

Thiourea

-

1.39

for determination of dead time

1.39

1.39

1.39

1.39

1.39

Mean

1.39

CV%

0.0

2-Butanone

0.3

2.16

-0.257

0.01

0.09

0.4

2.16

-0.257

0.4

2.17

-0.251

0.4

2.16

-0.257

0.4

2.16

-0.257

0.4

2.16

-0.257

0.4

Mean

2.16

-0.256

0.4

CV%

0.2

-

-

Acetanilide

1.0

3.06

0.080

0.00

0.01

1.0

3.06

0.080

1.0

3.06

0.080

1.0

3.06

0.080

1.0

3.06

0.080

1.0

3.06

0.080

1.0

Mean

3.06

0.080

1.0

CV%

0.0

-

-

Benzonitrile

1.6

4.30

0.321

0.00

0.19

1.4

4.29

0.319

1.4

4.30

0.321

1.4

4.30

0.321

1.4

4.30

0.321

1.4

4.30

0.321

1.4

Mean

4.30

0.321

1.4

CV%

0.1

-

-

Acetophenone

1.7

5.03

0.418

0.00

0.12

1.6

5.03

0.418

1.6

5.03

0.418

1.6

5.03

0.418

1.6

5.03

0.418

1.6

5.03

0.418

1.6

Mean

5.03

0.418

1.6

CV%

0.0

-

-

Methyl Benzoate

2.1

9.71

0.777

0.00

0.12

2.2

9.70

0.777

2.2

9.70

0.777

2.2

9.70

0.777

2.2

9.69

0.776

2.2

9.70

0.777

2.2

Mean

9.70

0.777

2.2

CV%

0.1

-

-

Ethyl Benzoate

2.6

18.28

1.085

0.00

0.16

2.8

18.27

1.084

2.8

18.25

1.084

2.8

18.25

1.084

2.8

18.26

1.084

2.8

18.23

1.083

2.8

Mean

18.26

1.084

2.8

CV%

0.1

-

-

Diphenylamine

3.4

37.40

1.413

0.00

0.06

3.3

37.40

1.413

3.3

37.37

1.413

3.3

37.39

1.413

3.3

37.37

1.413

3.3

37.36

1.413

3.3

Mean

37.38

1.413

3.3

CV%

0.0

-

-

 

 

Table 2.:    Measured and calculated data of 4,4-Diaminodiphenylether

Chemical name

Retention time (min)

log k'

log pow

pow

Accuracy log unit

Calculated data

4,4-Diaminodiphenylether

2.57

-0.071

0.72

5

0.00

2.57

-0.071

0.72

5

2.57

-0.071

0.72

5

2.57

-0.071

0.72

5

2.57

-0.071

0.72

5

2.57

-0.071

0.72

5

Mean

2.57

-0.071

0.72

5

Conf.(95%)

-

-

0.00

0

CV%

0.0

-

-

-


 

 

 

Conclusions:
The determined log pow: 0.72 ± 0.00 (95 % confidence interval).
The estimated pow: 5 ± 0 (95 % confidence interval).

The substance is not anticipated to display the potential for bioaccumulation based on this result.
Executive summary:

In this study, the partition coefficient (pow) of 4,4-Diaminodiphenylether was determined using high performance liquid chromatography.

The determined log pow: 0.72 ± 0.00 (95 % confidence interval).

The estimated pow: 5 ± 0 (95 % confidence interval).

The substance is not anticipated to display the potential for bioaccumulation based on this result.

Description of key information

The partition coefficient of the substance 4,4'-Oxydianiline was determined according to the OECD Guideline 117, under GLP conditions.

The value obtained is Log Pow = 0.72.

On the basis of this result, the test item is considered not to have potential for bioaccumulation.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.72
at the temperature of:
20 °C

Additional information