Hexane, 1,6-diisocyanato-, homopolymer, 2-hydroxyethyl acrylate- and propylene glycol monoacrylate-blocked

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

no

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

Pow

Partition coefficient:

> 1.323 - < 3.617

Temp.:

25 °C

pH:

6

Details on results:

For each reference substance, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference substance. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference substances and the retention times in the six determinations. Variations in the retention times of reference substances and test substance peaks were very small. Therefore a stable configuration of the HPLC-column can be assumed. The correlation log K/Log Pow is good: the coefficient of determination r2 was calculated being 0.9781. This value was considered as sufficiently high to use the calibration function for the determination of the log Pow of the test substance.

The chromatogram of the test substance gave five major and seven minor peaks. With the calibration function log K versus log Pow, the corresponding log Pow values of each peak was determined as follows:

Peak	Mean Area [mAU*min]1	Relative Area [%]	Mean Retention Time [min]	log Pow ± Stand. Dev
1	0.200	3.1	1.839	0.714 ± 0.003
2	0.183	2.9	1.935	0.946 ± 0.001
3	1.192	18.6	2.132	1.323 ± 0.001
4	2.330	36.4	2.373	1.669 ± 0.001
5	0.057	0.9	2.864	2.170 ± 0.004
6	0.104	1.6	4.037	2.900 ± 0.002
7	0.081	1.3	4.239	2.992 ± 0.002
8	0.186	2.9	4.742	3.195 ± 0.002
9	0.652	10.2	4.989	3.284 ± 0.000
10	0.203	3.2	5.252	3.372 ± 0.001
11	0.553	8.6	5.925	3.574 ± 0.001
12	0.668	10.4	6.086	3.617 ± 0.001

These values are the means ± standard deviations of three independent determinations As peaks 1, 2, 5 – 8 and 10 show a relative area < 5%, they are considered as minor peaks and are not taken into account in the determination of log Pow of the test substance. Although area is not necessarily correlated to the absolute concentration, if a UV detector is used, it is assumed that the test substance consists mainly of peaks 3, 4, 9, 11 and 12, indicating that the log Pow of the test substance lies in the range of 1.323 – 3.617.

Conclusions:

Under the study conditions the log Pow of the substance lies in the range of 1.323 – 3.617.

Executive summary:

A study was conducted to determine partition coefficient of the substance according to OECD Guideline 117 and EU Method A.8. The chromatogram of the test substance gave five major and seven minor peaks. With the calibration function log K versus log Pow, the corresponding log Pow values of each peak was determined. HPLC column was kept at 25 ± 0.5°C and the pH of the test substance was 6. Under the study conditions the log Pow of the substance lies in the range of 1.323 – 3.617 (Johannes, 2016).

Description of key information

The partition coefficient was determined according to OECD Guideline 117 and EU Method A.8 (Johannes, 2016).

Key value for chemical safety assessment

Log Kow (Log Pow):

3.617

at the temperature of:

25 °C