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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:
09 - 12 Oct 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
May 2008
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
July 27, 1995
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
August 1996
GLP compliance:
yes (incl. certificate)
Remarks:
National Good Laboratory Practice (GLP) Compliance Monitoring Authority (NGCMA), Department of Science and Technology, Government of India
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
4.11
Temp.:
20 °C
Remarks on result:
other: no pH value reported.

Results of linearity check

The linearity of the method was established before analysing the sample. The correlation coefficient (r) was 0.999.

 

Accuracy (% Recovery) and Precision (% RSD)

Accuracy (% recovery) of the analytical method was obtained by analysis of n-octanol and water samples fortified with test item. The overall mean accuracy (% recovery) in n-octanol and water was 99.70 and 94.99%, respectively.

The precision (% RSD) of the method in n-octanol and water were 0.08, 0.58, 0.09% and 1.14, 0.88, 0.44% for fortification level of I, II and III, respectively and the precision (overall % RSD) in n-octanol and water was 0.60 and 4.97%, respectively.

 

Partition coefficient test results

Concentration of test item in Phases

Ratio of Solvents

(n-Octanol : Water)

Replication

N° of Injection

Peak Area in Phases

Dilution Factor of Phases

Concentration (mg/L) of test item in Phases

n-Octanol

Water

n-Octanol

Water

n-Octanol

Mean

Water

Mean

1 : 1

R1

I

22433

4958

2500

1.0

3256.990

3243.067

0.289

0.280

II

22241

4642

3229.144

0.271

R2

I

22248

4445

3230.159

3231.827

0.259

0.241

II

22271

3813

3233.495

0.223

1 : 2

R1

I

22709

4004

2500

1.0

3297.018

3304.995

0.234

0.229

II

22819

3817

3312.971

0.223

R2

I

22927

3989

3328.634

3336.828

0.233

0.235

II

23040

4056

3345.022

0.237

2 : 1

R1

I

21225

4374

2500

1.0

3081.795

3052.862

0.255

0.259

II

20826

4487

3023.928

0.262

R2

I

21006

4518

3050.034

3031.253

0.264

0.266

II

20747

4587

3012.471

0.268

 

The concentrations of the test item were calculated using the Intercept with Y-axis and the Slope of the Line as derived by the linearity check:

Intercept with Y-axis = -24.53

Slope of the Line = 17237.95

 

Calculation of the partition coefficient

Solvent Ratio

(n-Octanol/

Water)

Repli-cation

Concentration in n-Octanol Phase

 (mg/L)

Concentration in Water Phase

 (mg/L)

POW = Coctanol / Cwater

Mean Pow

Partition

Coefficient log POW

Mean

(log POW)

1:1

R1

64861.340

5.600

11582.38

12496.23

4.06

4.10

R2

64636.540

4.820

13410.07

4.13

1:2

R1

33049.950

4.580

14432.29

14315.78

4.16

4.16

R2

33368.280

4.700

14199.27

4.15

2:1

R1

122114.480

5.180

11787.11

11591.40

4.07

4.07

R2

121250.120

5.320

11395.69

4.06

Mean Partition Coefficient

12801.14

-

4.11

4.11

Standard Deviation

1376.60

0.05

0.05

Description of key information

OECD guideline, GLP-compliant study available. Log Kow was determined using Shake Flask method. Log Kow was 4.11 at 20°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.11
at the temperature of:
20 °C

Additional information