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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:
2006-01-16 to 2006-01-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
1992
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 5.7
Temp.:
25 °C
pH:
6.72
Details on results:
Using the determined linear parameters, the following n-octanol/water partition coefficient was obtained for the test item by interpolation:
1. determination: log Pow = 12.17 Pow = 1.47E+12
2. determination: logPow = 12.12 Pow= 1.32E+12

Mean value: log Pow= 12.2 Pow= 1.40E+12

Triphenylamine (log Pow 5.7) was used as the reference substance with the highest log Pow. As the calculated value for the test item was greater, the result is
log Pow = > 5.7 Pow= > 5.0E+05

1. measurement

Reference substance

1. Inj.tR
in min

2. Inj. tR
in min

3. Inj. tR
in min

Mean tR
in min

k

Log k

log Pow

Acetophenon

1.45

1.44

1.45

1.447

0.1989

-0.7014

1.7

Methylbenzoat

1.57

1.56

1.57

1.567

0.2983

-0.5253

2.1

Phenylbenzoat

1.88

1.87

1.88

1.877

0.5552

-0.2555

3.6

Biphenyl

2.28

2.28

2.28

2.280

0.8895

-0.0509

4.0

Phenanthren

2.87

2.86

2.86

2.863

1.3729

0.1376

4.5

Tri phenyl am in

3.55

3.54

3.55

3.547

1.9392

0.2876

5.7

Fomiamid

1.21

1.20

1.21

1.207

 

 

 

Test item

114.03

114.10

114.23

114.120

93.5746

1.9712

12.17

log k = a + b * log Pow
Parameter:
      

a = -1.0904

b = 0.2516
r = 0.985

 

2. measurement

Reference substance

1. Inj. tR
in min

2.Inj.tR
in min

3. Inj. tR
in min

mean tR
in min

k

log k

log Pow

Acetophenon

1.45

1.44

1.44

1.443

0.1961

-0.7075

1.7

Methylbenzoat

1.57

1.56

1.56

1.563

0.2956

-0.5293

2.1

Phenylbenzoat

1.88

1.87

1.87

1.873

0.5525

-0.2577

3.6

Biphenyl

2.29

2.28

2.28

2.283

0.8923

-0.0495

4.0

Phenanthren

2.87

2.86

2.86

2.863

1.3729

0.1376

4.5

Triphenylamin

3.55

3.55

3.55

3.550

1.9420

0.2882

5.7

Formamid

1.21

1.21

1.20

1.207

 

 

 

Test item

114.25

114.27

114.39

114.303

93.7265

1.9719

12.12

 

log k = a + b * log Pow
Parameter:
     

a = -1.0984

b = 0.2533
r = 0.985
 

Conclusions:
The logPow of the test item at 25 °C was determined to be above 5.7.
Executive summary:

A study was conducted in accordance with Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. After equilibration of the HPLC system, the calibration mixture and the test item were measured twice. Retention times tR were determined and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. Triphenylamine (log Pow 5.7) was used as the reference substance with the highest log Pow and the logPow of the test item was estimated to be above 5.7. As the calculated value for the test item was greater than the highest calibration standard, the log Pow was out of the calibration range. Thus, the logPow was determined to be above 5.7 at 25 °C.

Description of key information

The logPow of the test item at 25 °C was determined to be above 5.7.

Key value for chemical safety assessment

Additional information

A study was conducted in accordance with Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. After equilibration of the HPLC system, the calibration mixture and the test item were measured twice. Retention times tR were determined and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. Triphenylamine (log Pow 5.7) was used as the reference substance with the highest log Pow and the log Pow of the test item was estimated to be above 5.7. As the calculated value for the test item was greater than the highest calibration standard, the log Pow was out of the calibration range. Thus, the logPow was determined to be above 5.7 at 25 °C (reference 4.7-1).

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