ε-Caprolactone, oligomers, esters with acrylic acid and 2,2,2',2'-tetrakis (hydroxymethyl)-3,3'-oxydipropan-1-ol

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

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

Test guideline 1

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

2008

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Test guideline 3

Qualifier:

equivalent or similar to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Remarks:

MHRA

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

ε-Caprolactone, oligomers, esters with acrylic acid and 2,2,2',2'-tetrakis (hydroxymethyl)-3,3'-oxydipropan-1-ol

EC Number:

500-276-7

EC Name:

ε-Caprolactone, oligomers, esters with acrylic acid and 2,2,2',2'-tetrakis (hydroxymethyl)-3,3'-oxydipropan-1-ol

Cas Number:

89800-10-2

Molecular formula:

{(C10H16O7).(C3H3O)b.[(C6H10O2)m.(C3H3O)a]} (i.e., UVCB substance)

IUPAC Name:

ε-Caprolactone, oligomers, esters with acrylic acid and 2,2,2',2'-tetrakis (hydroxymethyl)-3,3'-oxydipropan-1-ol

Test material form:

liquid

Details on test material:

Colorless to light yellow

Results and discussion

Water solubility

Key result

Water solubility:

0.005 g/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 5.2 - <= 6.8

Any other information on results incl. tables

Preliminary Test

The concentration (mg/L) of test item (as total organic carbon) in the sample solutions is shown in the following table:

 

Sample number	Nominal loading rate (g/L)	Time Shaken at ~30 ºC (hours)	Concentration (mg TOC/L)	Solution pH
A	10	16	13.0	5.4
B	1	16	4.95	5.6
C	0.1	16	4.01	5.6
D (Blank)	-	16	<1.0	5.6
E (Blank)	-	16	<1.0	5.6

 

Definitive Test

The concentration (mg/L) of test item (as total organic carbon) in the sample solutions is shown in the following table:

 

Sample number	Nominal loading rate (g/L)	Time Shaken at ~30 ºC (hours)	Concentration (mg TOC/L)	Solution pH
1 (Blank)	-	24 ¼	<1.0	6.7
2	1	24 ¼	3.21	6.6
3 (Blank)	-	48 ¼	<1.0	6.5
4	1	48 ¼	6.47	6.1
5 (Blank)	-	72	<1.0	6.8
6	0.1	72	4.04	6.8
7	0.5	72	5.07	6.8
8	1	72	10.4	6.4
9	10	72	18.3	6.5
10	50	72	35.9	5.2
11 (Blank)	-	96	1.59	5.9
12	0.1	96	3.24	5.9
13	0.25	96	8.35	6.0
14	0.5	96	7.90	5.6
15 (Blank)	-	120	<1.0	5.7
16	0.1	120	6.62	5.6
17	0.25	120	3.55	6.0
18	0.5	120	4.98	5.8
19 (Blank)	-	144	<1.0	5.9
20	0.1	144	3.30	5.7
21	0.25	144	4.73	5.5
22	0.5	144	5.73	5.5

 

The water solubility with effect of loading rate and shaking period is summarized shown in the following table:

 

Nominal loading rate (g/L)	Mean concentration (mg TOC/L)
	24 hrs	48 hrs	72 hrs	96 hrs	120 hrs	144 hrs
0.1	-	-	4.04	3.24	6.62	3.30
0.25	-	-	-	8.35	3.55	4.73
0.5	-	-	5.07	7.90	4.98	5.73
1	3.21	6.47	10.4	-	-	-
10	-	-	18.3	-	-	-
50	-	-	35.9	-	-	-

 

Concentrations for loading rates tested were found to be in the range of 3.21 to 35.9 mg TOC/L at 20.0 ± 0.5 ºC. Increasing test item concentrations (as TOC) were demonstrated with increasing loading rate and also with increasing shaking time. The effect of loading rate was observed from a nominal loading rate of 1 g/L and above.

At nominal loading rates below 1 g/L there was no significant effect of loading and no observed difference for the extended shaking period. It is considered that the water solubility of the test item is reported as the mean of the values where the loading rate was observed to have no significant effect (loading rates 0.1 to 0.5 g/L, shaking periods of 72 to 144 hrs).

Overall Result: 5.23 x 10^-3g/L at 20.0 °C

 

Discussion

As the test item is a liquid and a complex mixture, the flask shaking test was performed.

On completion of the equilibration period, the samples were clear, colorless solutions with excess test item present at the bottom of the test vessels (the blanks were clear, colorless liquids). The solutions were decanted, avoiding excess test item prior to centrifugation.

After centrifugation, each supernatant was taken for analysis. Each supernatant was a clear, colorless solution free from undissolved test item.

 

Conclusion

The water solubility of the test item (as total dissolved carbon) has been determined to be 5.23 x 10^-3g/L at 20.0 ± 0.5 °C.