Bis[(3,4-epoxycyclohexyl)methyl] adipate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 September 2017 to 24 October 2017

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)

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.98

Temp.:

20 °C

Remarks on result:

other: ± 0.03

Key result

Type:

Pow

Partition coefficient:

965

Temp.:

20 °C

Remarks on result:

other: ± 60

Details on results:

PRELIMINARY TEST
- The preliminary test at room temperature showed, that the octanol solubility of the test material was >1721.2 g/L:
0.45 g test material + 10 mL octanol, stirred for 85 minutes: dissolved
1.67 g test material + 10 mL octanol, stirred for 30 minutes: dissolved
17.2 g test material + 10 mL octanol, stirred for 30 minutes: dissolved
- With the water solubility of < 9.84 mg/L (determined in a previous study) and the solubility in octanol of >1721 g/L, determined from this preliminary test, the partition coefficient can be estimated to be approx. 5. For the determination of the log POW at this value the HPLC method is recommended and was therefore carried out.

MAIN TEST
- After the measurements of the retention times tR the log k values of the reference materials were plotted as a function of their log Pow values. The partition coefficient of the test material was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference materials.
- The mean retention time of the dead time marker was 1.710 minutes.
- Retention times of the reference materials (1st and 2nd measurements) can be seen in Tables 1 and 2, respectively.
The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:

logPow = 3.830·logk + 3.727
correlation coefficient r=0.9851.

The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:

logPow = 3.760·logk + 3.745
correlation coefficient r=0.9847.

With the determined regression coefficients a and b, the log Pow of the test material can be calculated for both measurements.
- The retention times and calculation of log Pow for the test material can be seen in Table 3. The test material has a partition coefficient at 20 °C of log Pow = 2.98 ± 0.03.

Table 1: Retention times of the reference items (1st measurement)

Reference Material	tR	k	log k	log Pow [1]
Acetanilide	2.046	0.197	-0.706	1.0
4-Methyl benzyl alcohol	2.177	0.273	-0.563	1.6
Cinnamyl alcohol	2.198	0.286	-0.544	1.9
Allyl phenyl ether	3.039	0.778	-0.109	2.9
Diphenyl ether	3.877	1.268	0.103	4.2
Fluoranthene	6.853	3.009	0.478	5.1
4,4’-DDT	8.318	3.866	0.587	6.5

Table 2: Retention times of the reference items (2nd measurement)

Reference Material	tR	k	log k	log Pow [1]
Acetanilide	2.028	0.186	-0.730	1.0
4-Methyl benzyl alcohol	2.159	0.263	-0.580	1.6
Cinnamyl alcohol	2.185	0.278	-0.556	1.9
Allyl phenyl ether	3.033	0.774	-0.111	2.9
Diphenyl ether	3.892	1.277	0.106	4.2
Fluoranthene	6.876	3.022	0.480	5.1
4,4’-DDT	8.336	3.876	0.588	6.5

[1] Literature values of log Pow from OECD Test Guideline 117 (2004)

Table 3: Retention times of the test material

Test Material	tR	k	log k	log Pow	Pow
1^stmeasurement	2.791	0.633	-0.199	2.965	922
2^ndmeasurement	2.795	0.635	-0.197	3.003	1008
mean value				2.98	965
standard deviation				0.03	60

Conclusions:

Under the conditions of this study the log Pow of the test material was 2.98 ± 0.03 at 20 °C.

Executive summary:

The partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.8, under GLP conditions.

With the water solubility of the test material being < 9.84 mg/L (determined in a previous study) and the solubility in octanol of >1721 g/L, determined from this preliminary test, the partition coefficient can be estimated to be approximately 5. For the determination of the log Pow at this value the HPLC method is recommended and was therefore carried out.

Two series of measurements of the reference and test materials were performed, wherein the reference substances and the test material were injected separately into the mobile phase.

Under the conditions of this study the log Pow of the test material was 2.98 ± 0.03 at 20 °C.

Description of key information

The partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.8, under GLP conditions.

 

Under the conditions of this study, the log Pow of the test material was 2.98 ± 0.03 at 20 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.98

at the temperature of:

20 °C