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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
05/09/2018 - 17/09/2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.01
Temp.:
20 °C
pH:
>= 3.58 - <= 3.69

Table 1. Calculated values of partition coefficient 1-octanol/water

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

11.13

10.05

13.30

14.04

7.76

7.33

log Pow = Log(C1-octanol/Cwater)

1.05

1.00

1.12

1.15

0.89

0.87

Average log Pow + standard deviation

1.02 ± 0.03

1.14 ± 0.02

0.88 ± 0.02

Average log Pow + standard deviation

1.01 ± 0.13

Table 2. Calibration solution

Weight [mg]

Dilution [ml]

Cw [mg/ml]

 Peak area

Average peak area Aw

 f

Average f

10.30

25-1.0-10-0.2-10

0.00090187

47465

48300

47882.5

0.00001884

0.00001616

25-1.0-10-0.5-10

0.0020497

151102

152707

151904.5

0.00001349

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

201.63

10

20.163

109435

110375

109905.0

0.0735

2/w

199.60

10

19.96

120202

119589

119895.5

0.0811

3/w

201.15

10

20.115

153316

153462

153389.0

0.1029

4/w

202.19

10

20.219

148971

149398

149184.5

0.0996

5/w

200.71

10

20.071

102539

102980

102759.5

0.0828

6/w

203.26

10

20.326

114871

113780

114325.5

0.0909

stock

85.00

10-1.5-10

1.445

416295

420506

418400.5

5.4537

1/o

81.70

10-1.0-5

1.634

119445

120651

120048

0.9913

2/o

81.97

10-1.0-5

1.639

119161

121021

120091

0.9884

3/o

85.90

10-1.5-5

2.577

255274

273655

264464.5

1.6588

4/o

87.34

10-1.5-5

2.620

275225

274464

274844.5

1.6955

5/o

90.51

10-1.0-5

1.810

87394

87063

87228.5

0.7789

6/o

85.76

10-1.0-5

1.715

85930

85576

85753.0

0.8081

Table 4. Results of measurements at 20.0 ± 1.0 ºC

Vial number

1

2

3

4

5

6

Temperature, °C

20.1

19.8

20.0

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

Dibenzoyl-L-tartaric acid concentration in water phase, g/L

0.0735

0.0811

0.1029

0.0996

0.0828

0.0909

Dibenzoyl-L-tartaric acid concentration in 1-octanol phase, g/kg

0.9913

0.9884

1.6588

1.6955

0.7789

0.8081

Dibenzoyl-L-tartaric acid concentration in 1-octanol phase, g/L

0.8178

0.8154

1.3685

1.3988

0.6426

0.6667

Mass of Dibenzoyl-L-tartaric acid in water phase x 10^3, g

0.3675

0.4055

0.6894

0.6673

0.2732

0.3000

Mass of Dibenzoyl-L-tartaric acid in 1- octanol phase x 10^3, g

4.0891

4.0772

4.5161

4.6160

4.3054

4.4668

Mass of Dibenzoyl-L-tartaric acid in both phases x 10^3, g

4.4566

4.4827

5.2055

5.2833

4.5786

4.7668

Added mass of Dibenzoyl-L-tartaric acid

x10^3, g

4.4993

4.4993

4.4993

4.4993

4.4993

4.4993

 

Table 5. Measured pH values.

Vial number

1

2

3

4

5

6

pH before test

6.30

6.30

6.30

6.30

6.30

6.30

pH after test

3.69

3.68

3.58

3.60

3.68

3.66

 

Conclusions:
The partition coefficient of the test item at 20ºC is 1.01 ± 0.13.
Executive summary:

The study of the partition coefficient of the test item was performed in accordance with the OECD 107 guideline/ Method EU A.8, using the Shake Flask Method, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1 ºC. Three tests were performed using different 1-octanol to water ratios (1:1, 1:2, 2:1 and the concentration of the test item in each solution was determined by a validated HPLC method. Two replicates per ratio were analysed. Based on the solubility of the test item in each media, the partition coefficient was calculated. The 1-octanol/water partition coefficient (logKow) of the test item was found to be 1.01 ± 0.13 at 20ºC (pH 3.58 - 3.69).

Description of key information

Key study. Method according to OECD 107/ EU A.8, GLP study. The partition coefficient (logKow) of the test item at 20ºC is 1.01 ± 0.13.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.01
at the temperature of:
20 °C

Additional information