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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:
The study was conducted between 20 May 2018 and 24 July 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Date of Inspection: 18 July 2017 - 20 July 2017 Date of Issue: 28 November 2017
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 2955
- Expiration date of the lot/batch: 04 February 2019

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature, in the dark

Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
30 °C
pH:
ca. 7
Type:
Pow
Partition coefficient:
> 3 200 000
Temp.:
30 °C
pH:
ca. 7
Details on results:
The preliminary estimate for log10 Pow was calculated to be 15.13

Calibration

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

Table 10

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

 

Thiourea

1.914

1.914

1.914

Table 11

Standard

Retention Time

Capacity factor (k’)

Log10k’

Log10Pow

Injection 1

Injection 2

Mean

2-Butanone

2.357

2.537

2.357

0.231

-0.636

0.3

Toluene

5.194

5.190

5.192

1.712

0.233

2.7

Napthalene

6.351

6.341

6.346

2.315

0.365

3.6

Phenanthrene

11.035

11.001

11.018

4.755

0.677

4.5

Triphenylamine

2.762

24.616

24.689

11.896

1.075

5.7

DDT

32.133

31.905

32.019

15.725

1.20

6.5

Partition coefficient of sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:

Table 12

Peak number

Injection

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Mean

Log10Pow

Pow

% by area normalization

1

1

2.570

0.343

-0.465

0.694

 

0.694

 

4.94

 

 

10.5

 

2

2.570

0.343

-0.465

0.694

2

1

6.293

2.287

0.359

3.46

3.46

2.89 x 103

0.3

2

6.293

2.287

0.359

3.46

>= 3

1

 36.968

>15.725

>1.20

>6.5

>6.5

> 3,2 x 106

89.3

2

 36.973

>15.725

>1.20

>6.5

 

Mean log10Pow: greater than 6.5

Partition coefficient: greater than 3.2 x 10^6

Conclusions:
The partition coefficient of the test item has been determined to be in the range 4.94 to greater than 3.2 E6, log10 Pow in the range 0.694 to greater than 6.5. Using area normalization, 89.3% of the test item gave a log10 Pow of greater than 6.5.
Executive summary:

The partition coefficient (n-octanol/water) was determined to be in the range 4.94 to greater than 3.2 x 106, log10Powin the range 0.694 to greater than 6.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. Using area normalization, 89.3% of the test item gave a log10Powof greater than 6.5.

Description of key information

The partition coefficient of the test item has been determined to be in the range 4.94 to greater than 3.2 x 106, log10 Pow in the range 0.694 to greater than 6.5. Using area normalization, 89.3% of the test item gave a log10 Pow of greater than 6.5.

Key value for chemical safety assessment

Additional information

The partition coefficient (n-octanol/water) was determined to be in the range 4.94 to greater than 3.2 x 106, log10Powin the range 0.694 to greater than 6.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. Using area normalization, 89.3% of the test item gave a log10Powof greater than 6.5. Due to the large range of results identified, no key result was identified as it would be unrepresentative of the substance.