Reaction mass of 2-(3-ethylphenyl)oxirane and 2,2’-(1,3-phenylene)dioxirane and 2,2'-(1,4-phenylene)dioxirane

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

Between 04 June 2009 and 17 August 2009

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Study conducted in accordance with generally accepted scientific principles, possibly with incomplete reporting or methodological deficiencies, which do not affect the quality of the relevant results.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Date of inspection: 19/08/2008 Date of Signature: 04/03/2009

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of 2-(3-ethylphenyl)oxirane and 2,2’-(1,3-phenylene)dioxirane and 2,2'-(1,4-phenylene)dioxirane

EC Number:

935-853-6

IUPAC Name:

Reaction mass of 2-(3-ethylphenyl)oxirane and 2,2’-(1,3-phenylene)dioxirane and 2,2'-(1,4-phenylene)dioxirane

Constituent 2

Reference substance name:

Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane

IUPAC Name:

Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane

Details on test material:

- Name of test material (as cited in study report): Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane
- Substance type: Multiconstituent
- Physical state: clear extremely pale yellow liquid
- Analytical purity: 80 - 95%
- Lot/batch No.: 200901317-17
- Stability under test conditions : undergoes hydrolysis
- Storage condition of test material : approximately 4°C in the dark

Results and discussion

Water solubility

Water solubility:

>= 0.264 - <= 2.76 g/L

Temp.:

20 °C

pH:

>= 7.2 - <= 7.6

Details on results:

Therefore, a short-term test was performed, which limited the generation of hydrolysis products in the sample solutions and also resulted in approximate saturation plateaux for all components monitored. Based on the high degree of hydrolysis evident in the definitive test and the resulting solubility trends observed, the short-term results have been taken as the overall conclusive result for the test.

The general trend was for the analysed concentration of peak 1 to decrease with time (1.77 to 0.953 g/l on analysis), peak 2 increased with time (0.603 to 2.03 g/l) and peak 3 showed no significant trend, although a reduced concentration (0.104 to 0.172 g/l) was detected on analysis.

Any other information on results incl. tables

Results:

Preliminary Test:

The preliminary estimate of water solubility was equivalent to 2.36 g/l of test material for peak 1, equivalent to 0.397 g/l of test material for peak 2 and equivalent to 0.172 g/l of test material for peak 3.

Definitive Test:

The mean peak areas relating to the standard and sample solutions are shown in the following tables:

Table 1– Peak 1

Solution	MeanArea
Standard 157 mg/l	4.645 x 10^3
Standard 174 mg/l	5.126 x 10^3
Matrix blank	none detected
Sample 1A	2.648 x 10^3
Sample 1B	2.587 x 10^3
Sample 2A	2.279 x 10^3
Sample 2B	2.301 x 10^3
Sample 3A	1.399 x 10^3
Sample 3B	1.413 x 10^3

Table 2.– Peak 2

Solution	MeanArea
Standard 15.7 mg/l	15.808
Standard 17.4 mg/l	16.544
Matrix blank	none detected
Sample 1A	29.851
Sample 1B	29.158
Sample 2A	68.908
Sample 2B	70.897
Sample 3A	99.035
Sample 3B	99.339

Table 3– Peak 3

Solution	MeanArea
Standard 15.7 mg/l	78.956
Standard 17.4 mg/l	84.212
Matrix blank	none detected
Sample 1A	33.961
Sample 1B	32.852
Sample 2A	42.426
Sample 2B	42.671
Sample 3A	26.014
Sample 3B	25.538

The equivalent concentration (g/l) of test material in the sample solutions is shown in the following tables:

Table 4– Peak 1

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
1	24	24	1.77	7.3
2	48	24	1.55	6.8
3	72	24	0.953	6.6

Range:           1.77 to 0.953 g/l

Table 5– Peak 2

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
1	24	24	0.603	7.3
2	48	24	1.43	6.8
3	72	24	2.03	6.6

Range:           0.603 to 2.03 g/l

Table 6– Peak 3

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
1	24	24	0.135	7.3
2	48	24	0.172	6.8
3	72	24	0.104	6.6

Range:           0.104 to 0.172 g/l

Short-term test

The mean peak areas relating to the standard and sample solutions are shown in the following tables:

Table 7– Peak 1

Solution	MeanArea
Standard 150 mg/l	4.273 x 10^3
Standard 151 mg/l	4.285 x 10^3
Matrix blank	none detected
Sample 4A	3.868 x 10^3
Sample 4B	3.850 x 10^3
Sample 5A	3.989 x 10^3
Sample 5B	3.972 x 10^3
Sample 6A	3.924 x 10^3
Sample 6B	3.936 x 10^3

Table 8– Peak 2

Solution	MeanArea
Standard 15.0 mg/l	14.790
Standard 15.1 mg/l	14.610
Matrix blank	none detected
Sample 4A	25.418
Sample 4B	25.399
Sample 5A	28.522
Sample 5B	29.524
Sample 6A	27.728
Sample 6B	27.594

Table 9– Peak 3

Solution	MeanArea
Standard 15.0 mg/l	74.247
Standard 15.1 mg/l	73.727
Matrix blank	none detected
Sample 4A	60.962
Sample 4B	60.373
Sample 5A	70.497
Sample 5B	70.516
Sample 6A	63.769
Sample 6B	64.022

The equivalent concentration (g/l) of test material in the sample solutions is shown in the following tables:

Table 10– Peak 1

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
4	1	1	2.71	7.2
5	2	1	2.80	7.6
6	3	1	2.76	7.5

Mean concentration:2.76 g/l at 20.0 ± 0.5ºC

Range:                                   2.71 to 2.80 g/l

Table 11– Peak 2

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
4	1	1	0.520	7.2
5	2	1	0.594	7.6
6	3	1	0.566	7.5

Mean concentration:0.560 g/l at 20.0 ± 0.5ºC
Range:                                   0.520 to 0.594 g/l

Table 12– Peak 3

Sample Number	Time Shaken at ~ 30ºC (hours)	Time Equilibrated at 20ºC (hours)	Concentration (g/l)	Solution pH
4	1	1	0.247	7.2
5	2	1	0.287	7.6
6	3	1	0.260	7.5

Mean concentration:0.264 g/l at 20.0 ± 0.5ºC
Range:                                   0.247 to 0.287 g/l

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): other: Under standard test conditions as detailed in Method A6, significantly different sample concentrations were achieved; attributed to the influence of hydrolysis.
Under standard test conditions as detailed in Method A6, significantly different sample concentrations were achieved; attributed to the influence of hydrolysis. The general trend was for the analysed concentration of peak 1 to decrease with time (1.77 to 0.953 g/l on analysis), peak 2 increased with time (0.603 to 2.03 g/l) and peak 3 showed no significant trend, although a reduced concentration (0.104 to 0.172 g/l) was detected on analysis.

Executive summary:

The water solubility of the test material was determined at 20.0 ± 0.5°C, using a flaskthod, based on Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008. The results are summarised in the following table:

 

Peak	Attributed to:	Equivalent Test Material Concentration (g/l of solution at 20.0 ± 0.5°C)
1	2 x bis(epoxyethyl) benzene components	2.76
2	(ethylphenyl) oxirane component	0.560
3	(ethylphenyl) oxirane component	0.264

However these sample concentrations were achieved only on significantly reducing the saturation and equilibration periods for the procedure, i.e. a short-term test.  Under standard test conditions as detailed in Method A6, significantly different sample concentrations were achieved; attributed to the influence of hydrolysis. The general trend was for the analysed concentration of peak 1 to decrease with time (1.77 to 0.953 g/l on analysis), peak 2 increased with time (0.603 to 2.03 g/l) and peak 3 showed no significant trend, although a reduced concentration (0.104 to 0.172 g/l) was detected on analysis.