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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:
12/04/2018 - 05/05/2018
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:
< -1.55
Temp.:
20 °C
pH:
>= 5.42 - <= 5.93

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

< 0.0288

< 0.0291

< 0.0367

< 0.0366

0.0238

0.0252

log Pow = log(C1-octanol/Cwater)

< -1.54

< -1.54

< -1.44

< -1.44

-1.62

-1.60

Average log Pow + standard deviation

< -1.54 ± 0.00

< -1.44 ± 0.00

-1.61 ± 0.01

Average log Pow + standard deviation

< -1.49 ± 0.07

-1.61 ± 0.01

Average log Pow + standard deviation

< -1.55 ± 0.08

Table 2. Calibration solution 

Weight

[mg]

Dilution

[ml]

Cw

[mg/ml]

Peak area

Average peak area

f

Average

 f

20.55

25-0.2-25

0.0065431

11363

11345

11354

0.00057628

0.00051867

25-0.2-10

0.0163578

34757

36202

35479.5

0.00046105

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

999.00

2

499.5

49820

50444

50132.0

0.0521

2/w

999.15

2

499.575

49626

49630

49628.0

0.0515

3/w

1002.25

2

501.125

39820

39123

39471.5

0.0409

4/w

999.10

2

499.55

39596

39410

39503.0

0.0410

5/w

759.40

2

379.7

52400

52269

52334.5

0.0715

6/w

997.90

2

498.95

69254

68204

68729.0

0.0714

stock

1007.45

5

201.49

97177

98756

97966.5

0.2522

1/o

1660.50

1

1107.000

-

-

-

< LOQ

2/o

1671.10

1

1114.067

-

-

-

< LOQ

3/o

1422.70

1

948.467

-

-

-

< LOQ

4/o

1090.70

1

727.133

-

-

-

< LOQ

5/o

1659.15

1

1106.100

4390

4474

4432

0.0021

6/o

1677.85

1

1118.567

4893

5473

4733

0.0022

Table 4. Results of measurements at 20.0 ± 1.0 ºC

Vial number

1

2

3

4

5

6

Temperature,  ºC

19.9

20.1

19.8

Volume of added stock solution mL

1

1

1

1

1

1

Volume of water, mL

4

4

5.7

5.7

2.3

2.3

Volume of 1-octanol,  mL

5

5

3.3

3.3

5.7

5.7

Volume 1-octanol phase/ volume of water phase

1:1

1:2

2:1

Piperacillin acid concentration in water phase mg/L

52.1

51.5

40.9

41.0

71.5

71.4

Piperacillin acid concentration in1-octanol phasemg/L

-

-

-

-

1.7

1.8

Added mass of Piperacillin acid x 10^3, mg

252.2

252.2

252.2

252.2

252.2

252.2

 * [-] - under limit of quantification (- 1.5 mg/mL)

Table 5. Measured pH values of water phase 

Vial number

1

2

3

4

5

6

pH before test

6.77

6.77

6.77

6.77

6.77

6.77

pH after test

5.53

5.45

5.72

5.93

5.42

5.42

 


Conclusions:
The partition coefficient of the test item (logPow) was < -1.55 ± 0.08 at 20ºC.
Executive summary:

The 1-octanol/water partition coefficient of the test item was determined using the shake flask method, according to OECD TG 107 and EU A.8 method, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1 ºC and the concentration of the test item in each solution was measured by means of a validated HPLC method. Three tests were performed using three different ratios of 1-octanol to water (1:1, 1:2, 2:1); two replicate measurements per ratio were performed.  The average partition coefficient (log Pow) of the test item was < -1.55 ± 0.08 at 20 ± 0.5 º C (pH 5.42-5.93).

Description of key information

Key study. Method according to OECD 107/ EU A.8, GLP study. The partition coefficient of the test item is <-1.55 ± 0.08 at 20ºC.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.55
at the temperature of:
20 °C

Additional information

The partition coefficient 1-octanol/water of the test item was determined using the shake flask method and following OECD Guideline 107 and EU method A.6, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1 ºC. 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 < -1.55 ± 0.08 at 20 ± 0.5 º C (pH 5.42-5.93).