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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. Apr. 2018 to 10. Apr. 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:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
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:
-3.697
Temp.:
20 °C
pH:
>= 5.49 - <= 5.72

Analytical Determinations in Saturated Octanol

The measured values, the corresponding concentrations in saturated octanol and the amount in saturated octanol in the respective flasks are presented in the following table.

 

Step

Peak area
[counts*min]

Concentration
[µg/L]

Mean Concentration
[mg/L]

Volume
[mL]

Amount test item
[mg]

1a

19248.8

137.3

0.138

10

0.00138

19467.7

138.9

1b

18601.1

132.4

0.134

10

0.00134

19047.4

135.8

2a

17940.5

127.4

0.126

5

0.00063

17612.3

124.9

2b

17665.5

125.3

0.125

5

0.00062

17502.0

124.1

3a

18889.5

134.6

0.134

20

0.00269

18842.8

134.2

3b

18621.1

132.5

0.133

20

0.00266

18733.5

133.4

 

Analytical Determinations inSaturatedWater

The measured values, the corresponding concentrations in the aqueous phase (calculated from calibration function and dilution factor 800), the resulting amount in the respective flasks and pH value in the aqueous phase are presented in Table below.

 

Step

Peak area
[counts*min]

Concentration
[µg/L]

Mean Concentration
[mg/L]

Volume
[mL]

Amount test item
[mg]

pH value

1a

104052.2

680977.8

679.2

10

13.584

5.49

103520.4

677447.7

1b

105025.3

687437.3

682.5

10

13.650

5.39

103533.6

677535.7

2a

96913.9

633594.9

631.4

10

12.628

5.54

96250.9

629194.1

2b

100994.1

660678.4

666.8

10

13.337

5.58

102847.5

672981.3

3a

93829.2

613119.3

616.7

10

12.334

5.65

94912.8

620312.0

3b

100455.6

657104.1

658.0

10

13.161

5.72

100734.1

658952.9

 

Overview of determinations

The Pow for each determination, the mean, standard deviation and relative standard deviation of the six de-terminations are presented in the following table.

 

Step

Pow

Mean Pow

of Step

Mean Pow

Standard

Deviation

Relative Standard Deviation

1a

0.000203

0.000200

0.000201

0.00001

5.0 %

1b

0.000196

2a

0.000200

0.000193

2b

0.000187

3a

0.000218

0.000210

3b

0.000202

 

The log Pow for each determination, the mean, standard deviation and relative standard deviation of the six determinations at the three volume ratios is presented in the following table.

Step

log Pow

Mean log Pow

Range

Standard

Deviation

Relative Standard Deviation

1a

-3.692

-3.697

-3.728 to -3.662

0.022

0.6 %

1b

-3.707

2a

-3.699

2b

-3.728

3a

-3.662

3b

-3.695

 

The log Pow of the test itemTriethanolamine hydrochloride at 20 °C was calculated as (log Pow ± standard deviation): -3.697 ± 0.022

 

Conclusions:
The log Pow of the test item was determined to be -3.697 ± 0.022 at pH 5.49 - 5.72 and 20.0 °C.
Executive summary:

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. The equilibrium concentration of the test item in both phases was determined by means of HPLC. After adding the different amounts of stock solution, pre-saturated double distilled water and pre-saturated 1-octanol, all vials were closed and shaken for 5 minutes at 150 rpm. After shaking, the centrifuge vials were centrifuged at 20 °C for 15 minutes at 3000 rpm. Approximately 1 mL of the n-octanol phase was transferred to a HPLC vial using a Pasteur pipette, without touching the aqueous phase. The pH values of all water phases were measured. The phases of the shake-flask-method were measured twice. The partition coefficient of the test item was determined at 20 °C (pH 5.49 – 5.72) to be logPow = -3.691± 0.022.

Description of key information

The log Pow of the test item was determined to be -3.697 ± 0.022 at pH 5.49 - 5.72 and 20.0 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.697
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. The equilibrium concentration of the test item in both phases was determined by means of HPLC. After adding the different amounts of stock solution, pre-saturated double distilled water and pre-saturated 1-octanol, all vials were closed and shaken for 5 minutes at 150 rpm. After shaking, the centrifuge vials were centrifuged at 20 °C for 15 minutes at 3000 rpm. Approximately 1 mL of the n-octanol phase was transferred to a HPLC vial using a Pasteur pipette, without touching the aqueous phase. The pH values of all water phases were measured. The phases of the shake-flask-method were measured twice. The partition coefficient of the test item was determined at 20 °C (pH 5.49 – 5.72) to be logPow = -3.691± 0.022 (reference 4.7 -1).