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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 August 2010- 2 September 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Fully documented study run under GLP and according to international guidelines.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Remarks:
Deionised water with TOC < 1 ppm and conductivity below 0.1 µS/cm was used (commer-cially available doubly distilled water guarantees a conductivity as large as 5 µS/cm).
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
yes
Remarks:
The preliminary study which is proposed in the EU-Guideline was not performed, since it were known that water solubility was above 1 g/L.
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Water solubility:
>= 2.431 - <= 4.776 g/L
Temp.:
20 °C
pH:
5.85
Remarks on result:
other: Water solubility was determined for the nominal concentration of the test item in water of 6.31 – 14.73 g/L.

The measured values of flasks 2 – 6 showed dependency of solubility on the nominal concentration of test item. This dependency is shown in the following table and graph:

Solubility vs. Nominal Concentration

Day

Flask

Volume added

Nom. Concentration Test Item

Measured TOC

Corresponding Conc. Test Item

% Test Item dissolved

 

No.

mL

g/L

mg/L

g/L

%

13

2

0.84

6.31

1847.6

2.431

39%

13

3

1.12

8.42

2198.4

2.893

34%

13

4

1.40

10.52

2711.6

3.568

34%

13

5

1.68

12.63

3630.0

4.776

38%

13

6

1.96

14.73

3485.6

4.586

31%

14

2

0.84

6.31

1882.4

2.477

39%

14

3

1.12

8.42

2260.6

2.974

35%

14

4

1.40

10.52

2849.0

3.749

36%

14

5

1.68

12.63

3152.6

4.148

33%

14

6

1.96

14.73

3539.8

4.658

32%

  

Repetition value on day 13 showed linear correlation between added amount of test item and measured concentration. Only one value from the first measurements (flask 5, day 11) showed deviation from the measured concentration (repetition) on day 13.

Mean Solubility

The measurements of days 8 and 11 (Flask 1) were included in the calculation of the mean and presented in the following table.

Measurements used for Calculation of Solubility

Day

Flask

Nom. Concentration Test Item (g/L)

Mean Conc. (g/L)

Total Mean

Total Stand. Dev.

8

1

10.52

3.954

3.680 g/L

0.825 g/L
(22.4 %)

11

1

10.52

3.942

13

2

6.31

2.431

13

3

8.42

2.893

13

4

10.52

3.568

13

5

12.63

4.776

13

6

14.73

4.586

14

2

6.31

2.477

14

3

8.42

2.974

14

4

10.52

3.749

14

5

12.63

4.148

14

6

14.73

4.658

 

The concentration of reaction mass of 2,2'-oxybisbutane (DSBE), DIPE,SBA and 2-methylpropan-2-ol (TBA) in water lay in the range of 2.431 and 4.776 g/L for the nominal concentration of the test item 6.31 – 14.73 g/L.

Conclusions:
Interpretation of results: soluble (1000 - 10000 mg/L)
The water solubility in the range of 2.431- 4.776 g/L for the nominal concentration of the test item in water 6.31 – 14.73 g/L.; temperature 20 ±0.5 °C.
Executive summary:

The water solubility of reaction mass of 2,2'-oxybisbutane (DSBE), DIPE, SBA and 2-methylpropan-2-ol (TBA) was measured according to OECD 105, respectively EU A.6 guideline under GLP. It was found to be dependant of the nominal concentration of the test item. A solubility in the range of 2.431 -4.776 g/L for the nominal concentration of the test item in water 6.31 – 14.73 g/L at 20 ±0.5 °C was measured.

Due to the good solubility in water of the secondary ingredients SBA and TBA in the test item, higher solubility in water could be possibly achieved, if the higher nominal concentration of the test item in water were used for the test.

Description of key information

The water solubility of reaction mass of 2,2'-oxybisbutane (DSBE), DIPE, SBA and 2-methylpropan-2-ol (TBA) was found to be dependant of the nominal concentration of the test item. A solubility in the range of 2.431 - 4.776 g/L for the nominal concentration of the test item in water 6.31 – 14.73 g/L at 20 ±0.5 °C was measured.

Key value for chemical safety assessment

Water solubility:
4.776 g/L
at the temperature of:
20 °C

Additional information

The water solubility of reaction mass of 2,2'-oxybisbutane (DSBE), DIPE, SBA and 2-methylpropan-2-ol (TBA) was measured according to OECD 105, respectively EU A.6 guideline under GLP. The solubility was found to be dependant of the nominal concentration of the test item. A solubility in the range of 2.431 - 4.776 g/L for the nominal concentration of the test item in water 6.31 – 14.73 g/L at 20 ±0.5 °C was measured.

Due to the good solubility in water of the secondary ingredients SBA (125 g/L, (1)) and TBA (1000 g/L, (2)) in the test item, higher solubility in water could be possibly achieved, if the higher nominal concentration of the test item in water were used for the test. The solubilities of DIPE and DSBE are considerably lower than those of SBA and TBA (DIPE: 3110 mg/L, (3); DSBE: 327 mg/L, (4)).

 

References:

(1) Beilstein – Handbuch der organischen Chemie

(2) Riddick, J.A., Bunger, W.B., Sakano, Th.K.: Techniques of chemistry, Volume II, Organic Solvents, p. 478, 4th ed., J. Wiley & Sons, N.Y.1986

(3) Maczynski, A., Shaw, D.G., Góral, M., Wisniewska-Goclowska, B. (2008) IUPAC-NIST Solubility Data Series. 86. Ethers and Ketones with Water. Part 2. C6 Ethers with Water. J. Phys.Chem. Ref. Data, 2008, 37(2), 1147-1168

(4) Estimation Program Interface (EPI) Suite,2000-2009, U.S. Environmental Protection Agency (see HPV-report)