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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
24 Apr 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. certificate)
Remarks:
Joint notification of General Directors of respective Bureaus in Ministry of Health, Labor and Welfare, Ministry of Economy, Trade and Industry, and Ministry of Environment, Japan
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
< 0.3
Temp.:
25 °C
pH:
10

Dead time determination

The retention time of formamide t0(dead time) was 2.75 min.

Capacity factors k of reference substances

The capacity factor k for each reference substance was calculated from the measured retention times: k = (tR- t0)/t0

Reference substance

tR (min)

k

log k

log Pow

2-butanone

4.19

0.52

-0.28

0.3

Benzyl alcohol

5.23

0.90

-0.05

1.1

Benzene

17.31

5.29

0.72

2.1

Toluene

30.40

10.05

1.00

2.7

Bromobenzene

35.32

11.84

1.07

3.0

Ethylbenzene

51.72

17.81

1.25

3.2

Regression equation

log Pow = 0.96 + 1.80 * log k; correlation coefficient R = 1.0.

Result for the test substance

The retention time was measured in duplicate and the result was the same in each of the two measurements: 2.75 min.

The retention time was not in the range determined by measurements for reference substances (from 4.19 to 51.72 min) and therefore only the estimated value is given as less than the lowest reference log Pow value of 2-butanone, i.e. log Pow < 0.3.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
24 Apr 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP guideline study. The suibstance tested is the main impurity of the substance subjected to registration. This study provides supporting information.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. certificate)
Remarks:
Joint notification of General Directors of respective Bureaus in Ministry of Health, Labor and Welfare, Ministry of Economy, Trade and Industry, and Ministry of Environment, Japan
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
< 0.3
Temp.:
25 °C
pH:
10

Dead time determination

The retention time of formamide t0(dead time) was 2.75 min.

Capacity factors k of reference substances

The capacity factor k for each reference substance was calculated from the measured retention times: k = (tR- t0)/t0

Reference substance

tR (min)

k

log k

log Pow

2-butanone

4.19

0.52

-0.28

0.3

Benzyl alcohol

5.23

0.90

-0.05

1.1

Benzene

17.31

5.29

0.72

2.1

Toluene

30.39

10.05

1.00

2.7

Bromobenzene

35.30

11.84

1.07

3.0

Ethylbenzene

51.75

17.82

1.25

3.2

Regression equation

log Pow = 0.96 + 1.80 * log k; correlation coefficient R = 1.0.

Result for the test substance

The retention time was measured in duplicate and the result was the same in each of the two measurements: 2.75 min.

The retention time was not in the range determined by measurements for reference substances (from 4.19 to 51.72 min) and therefore only the estimated value is given as less than the lowest reference log Pow value of 2-butanone, i.e. log Pow < 0.3.

Description of key information

log Pow < 0.3 at 25 °C, pH = 10 (OECD 117)

Key value for chemical safety assessment

Log Kow (Log Pow):
0.3
at the temperature of:
25 °C

Additional information

In a supporting study, the partition coefficient was measured for the main impurity of the submission substance, i.e. 1,5-diazabicyclo[3.2.2]nonane-3-ol. The result obtained was also < 0.3. Both substances are closely related structurally, they are isomers.