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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
20 August 2002 - 17 September 2002
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Study conducted according to international test guidelines and to GLP. Also, the study was in compliance with the "Standards for Testing Facilities Mentioned in Article 4 of the Ministerial Ordinance Which Specifies Items and Other Matters to Be Covered by Tests of New Chemical Substances and Investigations on Adverse Effects of Designated Chemical Substances"
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.69
Temp.:
24.7 °C
pH:
11.9
Type:
log Pow
Partition coefficient:
0.73
Temp.:
24.7 °C
pH:
11.9
Details on results:
Peak A Mean log Pow 0.69, SD 0.024
Peak B Mean log Pow 0.73, SD 0.027

The test substance partition coefficient was calculated from the test substance concentrations in the aqueous layer and 1-octanol layer using the following equation: Cw Log Pow = log Co Co: the test substance concentration in the 1-octanol layer (mg/L) Cw: the test substance concentration in the aqueous layer (mg/L) Calculated partition coefficients (Pow) were rounded off to 3 significant figures, while logarithms of partition coefficients (log Pow) were rounded off to the 2nd decimal place.

Because the test substance was a dissociative substance (dissociation constant: 10.53), its partition coefficient was determined using a buffered solution as solvent in the form of a non-dissociative substance (free base).

Partition coefficients and pH values of the aqueous layer were as follows: 4.1 Partition coefficients found

Peak A

Pow=Co/Cw

Log Pow

Value Found

Mean

Overall mean

Determination condition 1

a

5.19

0.72

0.71

0.69 SD=0.024 Max difference=0.07

b

5.09

0.71

Determination condition 2

a

4.93

0.69

0.69

b

4.94

0.69

Determination condition 3

a

4.51

0.65

0.66

b

4.62

0.66

Peak B

Pow=Co/Cw

Log Pow

Value Found

Mean

Overall mean

Determination condition 1

a

5.7

0.76

0.75

0.73 SD=0.027, Max difference 0.07

b

5.62

0.75

Determination condition 2

a

5.37

0.73

0.73

b

5.39

0.73

Determination condition 3

a

4.91

0.69

0.69

b

4.98

0.7

 

pH value found

A

B

Determination condition-1

11.9

11.9

Determination condition-2

11.9

11.9

Determination condition-3

11.9

11.9

Conclusions:
Peak A Mean Value (log Pow) 0.69
Peak B Mean Value found (log Pow) 0.73
Executive summary:

The present study was conducted in order to obtain information on the 1-octanol/water partition coefficient of 1,3 -bis(Aminomethyl)Cyclohexane. The study was conducted in accordance with "Partition Coefficient (n-octanol/water: Shake Flask Method (Guideline 107, July 27, 1995)" in the "OECD Guideline for Testing of Chemicals".

Two peaks were determined by the HPLC method used to quantify the test material; on review of the test material structure it was concluded that two peaks relate to the two isomers (cis- and trans-) of the test material.

Peak A Mean Value (log Pow) 0.69 and Peak B Mean Value found (log Pow) 0.73.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
12 November 1999 - 10 January 2000
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP study realised according to OECD guideline
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Key result
Type:
log Pow
Partition coefficient:
0.783
Temp.:
21.5 °C
pH:
> 12
Type:
Pow
Partition coefficient:
6.07
Temp.:
21.5 °C
pH:
> 12
Details on results:
The partition coefficient of 1,3-BAC has been determied to be 6.07 at 21.5±0.5°C, log Pow 0.783.

Preliminary estimate

Approximate solubility in n-octanol>51% w/w

Approximate solubility in water >52% w/w

Conclusions:
The partition coefficient of 1,3-BAC has been determied to be 6.07 at 21.5±0.5°C, log Pow 0.783.

Description of key information

Mean log Pow of 1,3-Bis(aminomethyl)cyclohexane at 21.5±0.5°C = 0.783.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.783
at the temperature of:
21.5 °C

Additional information

Determination of the partition coefficient of 1,3 -Bis(aminomethyl)cyclohexane was determined in two laboratories.

A determination performed in 2000 by the Shake-flask method (OECD test guideline 107) using GC to quantify the test material concluded that the partition coefficient was 6.07 at a temperature of 21.5±0.5°C, with a log Pow = 0.783.

A further determination in 2002 was also performed according to OECD test guideline 107, but using HPLC to determine the test material concentrations concluded that the log Pow was 0.69 for the first peak, and 0.73 for a second test material peak at a temperature of 24.7°C.

It was concluded that the two peaks determined in the HPLC studies relate to the two isomers of the test material. These isomers were not resolved by the GC method.

On the basis of slightly better study documentation, the 2000 study was selected as the key study, and the result from that determination will be reported.