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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 2017-09-08 to 2017-09-11
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, 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:
-3.32
Temp.:
20 °C
pH:
>= 6.62 - <= 7.07

The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each.

Table 2: Data of calibration

Concentration
(µg/mL)
Mean of the Peak Areas Accuracy (absolute value)
(%)
1.10 6266 6
2.20 12430 2
5.50 30690 2
11.0 63476 0
22.0 127231 0
55.0 316316 0
110.0 636771 0

The test item concentrations were calculated with the help of the calibration equation given in Table 3.

Table 3: Regression data

Analytical occasion Constant X coefficient R. Squared
11.09.2017 -503 5789 1.0000

Measured concentrations in both phases of the test vessels are provided in Table 4. The calculated Pow values are summarised in Table 5.

Table 4: Measured concentrations

Ratio of solvents
(n-octanoI: water)
Measured concentration in
n-octanol phase
(µg/mL)
Measured concentration in
aqueous phase (µg/mL)
pH
10 : 1 0.197 438.6 6.64
0.200 456.8 6.73
0.199 458.4 6.66
Mean 0.199 451.3 6.68
RSD% 1 2 -
Measured quantity of
test item (Mo;Mw)
9.03 µg 2053 µg -
Total nominal quantity
of test item (Ms)
2077 µg
Total quantity of test item
(Mo+Mw)
2062 µg
Recovery 99 %
20 : 1 0.434 854.3 6.62
0.414 862.7 6.62
0.460 839.0 6.62
Mean 0.436 852.0 6.62
RSD% 5 1.4 -
Measured quantity of
test item (Mo;Mw)
21 µg 2045 µg -
Total nominal quantity
of test item (Ms)
2077 µg
Total quantity of test item
(Mo+Mw)
2066 µg
Recovery 99 %
5 : 1 0.124 240.6 7.07
0.122 246.4 7.07
0.10S 248.5 7.07
Mean 0.118 245.1 7.07
RSD% 7 2 -
Measured quantity of
test item (Mo;Mw)
5 µg 2047 µg -
Total nominal quantity
of test item (Ms)
2077 µg    
Total quantity of test item
(Mo+Mw)
2052 µg    
Recovery 99 %     

Table 5: Calculated partition coefficient (Pow) and log Pow

Ratio of solvents
(n-octanol : water)
Partition coefficient
(Pow)
Log Partition coefficient
(Log Pow)
10 : 1 0.0004 -3.36
20 : 1 0.0005 -3.29
5 : 1 0.0005 -3.32
Mean all 0.0005 -3.32
Conclusions:
The partition coefficient log Pow of the test item was determined to be -3.32 ± 0.028 (95 % confidence interval).
Executive summary:

A study was performed according to Regulation (EC) No. 440/2008, method A.8, OECD TG 107 and OPPTS Guideline 830.7550 in order to determine the partition coefficient of the test item by using the shake flash method. The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentrations were measured for the following ratios of n-octanol : water: 10:1, 20:1 and 5:1. The mean partition coefficient log Pow of the test item was determined to be -3.32 (Pow = 0.0005).

Description of key information

The partition coefficient log Pow of the test item was determined to be -3.32 ± 0.028 (95 % confidence interval).

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.32
at the temperature of:
20 °C

Additional information

A study was performed according to Regulation (EC) No. 440/2008, method A.8, OECD TG 107 and OPPTS Guideline 830.7550 in order to determine the partition coefficient of the test item by using the shake flash method (reference 4.7-1). The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentrations were measured for the following ratios of n-octanol : water: 10:1, 20:1 and 5:1. The mean partition coefficient log Pow of the test item was determined to be -3.32 (Pow = 0.0005).