9-Octadecenoic acid (Z)-, ester with oxybis[propanediol] (2:3)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 - 14 Feb 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

April 13, 2004

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

9-Octadecenoic acid (Z)-, ester with oxybis[propanediol] (2:3)

EC Number:

289-147-1

EC Name:

9-Octadecenoic acid (Z)-, ester with oxybis[propanediol] (2:3)

Cas Number:

86088-80-4

Molecular formula:

not applicable, the substance is UVCB

IUPAC Name:

9-Octadecenoic acid (Z)-, ester with oxybis[propanediol] (2:3)

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

>= 2 - <= 5.5

Temp.:

20 °C

Remarks on result:

other: pH was not measured

Remarks:

8 peaks observed with individual log Pow values: 2.0, 2.7, 4.4, 4.6, 4.7, 5.2, 5.4 and 5.5

Partition coefficient 2

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

20 °C

Remarks on result:

other: pH was not measured.

Remarks:

Some components of the substance showed a retention time far higher than that of DDT. The log Pow of these substance was not determined. These constituents were regarded as 'not analytical targets' in the study report.

Any other information on results incl. tables

The calibration results obtained for the reference item are summarized in the following table.

Reference item		tR	k	log k	log Pow
Thiourea (dead time)	a	1.87	t0 = 1.88
	b	1.88
2-Butanone	a	2.40	0.280	-0.553	0.3
	b	2.40	0.280	-0.553	0.3
Acetophenone	a	2.80	0.493	-0.307	1.7
	b	2.81	0.499	-0.302	1.7
Methyl benzoate	a	3.19	0.701	-0.154	2.1
	b	3.20	0.707	-0.151	2.1
Isopropylbenzene	a	5.59	1.981	0.297	3.7
	b	5.60	1.987	0.298	3.7
n-Buthylbenzene	a	7.35	2.920	0.465	4.6
	b	7.37	2.930	0.467	4.6
DDT	a	13.04	5.955	0.775	6.5
	b	13.05	5.960	0.775	6.5

(a, b: individual sample)

 

The following log Pow regression equation was obtained from the calibration:

log Pow = 4.380 * log k + 2.764

r = 0.993

 

The results of the log Pow determination for the test item are summarized in the following table.

Test item	tR	k	log k	log Pow	Average log Pow
Peak 1-a	3.13	0.669	-0.174	2.0	2.0
Peak 1-b	3.13	0.669	-0.174	2.0
Peak 2-a	3.72	0.984	-0.007	2.7	2.7
Peak 2-b	3.72	0.984	-0.007	2.7
Peak 3-a	6.38	2.403	0.381	4.4	4.4
Peak 3-b	6.36	2.392	0.379	4.4
Peak 4-a	6.79	2.621	0.419	4.6	4.6
Peak 4-b	6.77	2.611	0.417	4.6
Peak 5-a	7.18	2.829	0.452	4.7	4.7
Peak 5-b	7.16	2.819	0.450	4.7
Peak 6-a	8.74	3.661	0.564	5.2	5.2
Peak 6-b	8.72	3.651	0.562	5.2
Peak 7-a	9.54	4.088	0.612	5.4	5.4
Peak 7-b	9.52	4.077	0.610	5.4
Peak 8-a	9.91	4.285	0.632	5.5	5.5
Peak 8-b	9.88	4.269	0.630	5.5

 

It is judged that all of the test results are valid because the difference between two measured values of each peak was within ±0.1.

The test item is a UVCB. The HPLC gradient analysis was performed with the aim of measuring the partition coefficient of all test item components. As a result, eight peaks in the chromatogram were found to be within the retention time range defined by the reference substances. The log Pow values associated to these peaks were therefore calculated.

Twelve peaks were detected with retention time starting from ca. 130 minutes. Such retention times are far higher than that of DDT (ca. 13 minutes). The log Pow values of these peaks were therefore not calculated and are considered to be more than 6.5 (log Pow of DDT).