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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:
From May 7th, 2018 to May 16th, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.44
Temp.:
20 °F
pH:
>= 6.44 - <= 6.56

Table 1. Calculated values of 1-octanol/water partition coefficient for the test item

Vial number

1

2

3

4

5

6

Volume 1-octanol phase/volume of water phase

1:1

1:2

2:1

Pow = C1-octanol/Cwater

270.31

263.43

297.42

280.12

250.83

301.91

log Pow = Log(C1-octanol/Cwater)

2.43

2.42

2.47

2.45

2.40

2.48

Average log Pow + standard deviation

2.43 ± 0.01

2.46 ± 0.02

2.44 ± 0.06

Average log Pow + standard deviation

2.44 ± 0.02

Table 2.Calibration solution

Weight [mg]

Dilution [ml]

Cw [mg/ml]

 Peak area

Average peak area Aw

f

Average f

10.30

25-1.2-25

0.01965734

354580

359737

357158.5

0.00005504

0.00004631

25-1.2-25-0.5-10

0.00081906

21410

22188

21799

0.00003757

Table 3. Study solution

Sample

Weight

of the sample [mg]

Dilution [ml]

Cp [mg/ml]

Peak area

Average peak area Ap

X

[g/kg]

1/w

1997.55

5

399.51

26903

27198

27050.5

0.0031

2/w

1999.40

5

399.88

27448

27750

27599.0

0.0032

3/w

2002.35

5

400.47

36821

37948

37384.5

0.0043

4/w

1996.75

5

399.35

40670

39335

40002.5

0.0046

5/w

1603.55

5

320.71

17461

17405

17433.0

0.0025

6/w

1972.60

5

394.52

17617

17862

17739.5

0.0021

stock

83.65

25-1.0-25

0.13384

14379

14086

14232.5

4.9241

1/o

79.45

25

3.178

69900

69521

69710.5

1.0157

2/o

88.15

25

3.526

78576

77037

77806.5

1.0218

3/o

82.55

25

3.302

109880

111206

110543.0

1.5502

4/o

82.40

25

3.296

110045

112299

111172.0

1.5619

5/o

84.50

25

3.380

54849

56114

55481.5

0.7601

6/o

86.25

25

3.450

57240

57277

57258.5

0.7685

Table 4. Results of measurements at 20.0 ± 1.0 C

Vial number

1

2

3

4

5

6

Temperature, °C

20.3

20

20

Volume of added stock solution, mL

1

1

1

1

1

1

Volume of water, mL

5

5

6.7

6.7

3.3

3.3

Volume of 1-octanol, mL

4

4

2.3

2.3

5.7

5.7

Volume 1-octanol phase/volume of water phase

1:1

1:2

2:1

Test item concentration in water phase, g/L

0.0031

0.0032

0.0043

0.0046

0.0025

0.0021

Test item concentration in 1-octanol phase, g/kg

1.0157

1.0218

1.5502

1.5619

0.7601

0.7685

Test item concentration in 1-octanol phase, g/L

0.8380

0.8430

1.2789

1.2886

0.6271

0.6340

Mass of the test item in water phase x 10^3, g

0.0155

0.0160

0.0288

0.0308

0.0083

0.0069

Mass of the test item in 1-octanol phase x 10^3, g

4.1898

4.2149

4.2204

4.2523

4.2015

4.2479

Mass of test item in both phases x 10^3, g

4.2053

4.2309

4.2492

4.2831

4.2097

4.2548

Added mass of the test item-3 x 10^3, g

4.0624

4.0624

4.0624

4.0624

4.0624

4.0624

 

Conclusions:
The partition coefficient of the test item (logPow) was 2.44 at 20ºC.
Executive summary:

The 1-octanol/water partition coefficient of the test item was determined using the shake flask method and following OECD Guideline 107 and EU method A.8, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1ºC. Three tests were performed using three different ratios of 1-octanol to water (1:1, 1:2, 2:1) and the concentration of the test item in each solution was measured by means of a validated HPLC method. Two replicate measurements per ratio were performed. The average partition coefficient (log Pow) of the test item was 2.44 at 20 ± 0.5ºC and a pH range of 6.44 -6.56 .

Description of key information

Key study. Method according to OECD 107/ EU A.8, GLP study. The partition coefficient of the test item (log Pow) was 2.44 at 20ºC .

Key value for chemical safety assessment

Log Kow (Log Pow):
2.44
at the temperature of:
20 °C

Additional information

The 1-octanol/water partition coefficient of the test item was determined using the shake flask method and following OECD Guideline 107 and EU method A.8, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1ºC. Three tests were performed using three different ratios of 1-octanol to water (1:1, 1:2, 2:1) and the concentration of the test item in each solution was measured by means of a validated HPLC method. Two replicate measurements per ratio were performed. The average partition coefficient (log Pow) of the test item was 2.44 at 20 ± 0.5ºC and a pH range of 6.44 -6.56.