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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:
18 June 2015 - 27 November 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(2008)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
(1995)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
(1996)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
0.01
Temp.:
20 °C
pH:
6.9
Remarks on result:
other: Mean value (n=5). Standard deviation: 0.00077
Type:
log Pow
Partition coefficient:
-2
Temp.:
20 °C
pH:
6.9
Details on results:
- The analysed concentration of the stock solution was 3.74 g/L.
- The nominal quantity in each test sample was 7.49 mg.
- The quantity analysed in each test sample ranged from 6.18 mg to 7.89 mg; recovery ranged from 83% to 105%
- The log Pow values (without the outlier) were within the criterion range of ± 0.3 log units.
- A small response was detected in the chromatograms of pretreated samples from the blank mixture. The responses were similar to those observed in chromatograms of blank 50/50 (v/v) acetonitrile/water and therefore not considered to derive from the test substance.

Table: Shake-flask method results

  

Ratio
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/L]

water
[g/L]

individual

mean

 

 

 

 

 

 

 

1:1

0.0110

1.13

9.7 E-03

1.0 E-02

-2.0

6.9

 

0.0104

1.02

1.0 E-02

 

-2.0

6.9

 

 

 

 

 

 

 

1:2

0.00792

0.852

9.3 E-03

9.4 E-03

-2.0

6.9

 

0.00735

0.778

9.4 E-03

 

-2.0

6.9

 

 

 

 

 

 

 

2:1

0.0187

1.67

1.1 E-02

1.1 E-02

-2.0

6.9

 

0.0932a

1.79

5.2 E-02

 

 -1.3b

6.9

 

 

 

 

 

 

 

a  Estimated value; peak shape was poor and concentration was calculated by extrapolation of the calibration curve.

b  Outlier according to the Dixon’s Q-test at 90% confidence level. Not used for the calculation of the mean log Pow value.

 

Table: Recoveries

Ratio
n-octanol : water
[v:v]

Analysed quantity

Recovery

[%]

n-octanol
[mg]

water
[mg]

total
[mg]

 

 

 

 

 

1:1

0.0659

6.77

6.83

91

 

0.0625

6.12

6.18

83

 

 

 

 

 

1:2

0.0317

6.82

6.85

91

 

0.0294

6.23

6.26

84

 

 

 

 

 

2:1

0.149

6.66

6.81

91

 

 0.746a

7.15

7.89

105

 

 

 

 

 

a              Estimated value; peak shape was poor and concentration was calculated by extrapolation of the calibration curve.

 

 

Conclusions:
Using the shake-flask method at pH 7 and 20°C, the log Pow has been determined as -2.0. The result is based on the cation, representing the substance in its ionized form.
The study was performed in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550 and in compliance with GLP.

Description of key information

Using the shake-flask method at pH 7 and 20°C, the log Pow of the substance was determined as -2.0.

The study was performed with MTBAC, a salt. The cation was monitored in both phases. The study was performed in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550 and in compliance with GLP.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2
at the temperature of:
20 °C

Additional information

The result is based on the cation, representing the substance in its ionized form.