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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
03 September 2014 to 16 November 2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
2008
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Key result
Water solubility:
> 50 g/L
Conc. based on:
test mat.
Loading of aqueous phase:
50 g/L
Incubation duration:
19 h
Temp.:
20 °C
pH:
13
Details on results:
Visual Appraisal
- The visual assessment of the samples prepared was inconclusive, possibly due to the complex composition of the test material. The test material is not a pure substance and has several minor components/impurities, some of which are not miscible with water. However, for the main visual test, the formation of two distinct phases at loading rates at or above 30.1 % confirmed that the test material was not miscible with water, as initially indicated by computer modelling.

Analytical Evaluation
- The mean peak areas relating to the standard and sample solutions are shown in Tables 4 and 5.
- The concentration (g/L) of test material in the sample solutions is shown in Table 6.
- In each case, when monitoring the main component of the test material, the analytical results equated to the approximate initial loading concentration, indicating complete dissolution of the species of interest.

Table 4: Flask Shake Method - Analysis Sample 1

Solution

Mean Peak Area

Standard at 558 mg/L

3.2541 x10^6

Standard at 547 mg/L

3.1083 x10^6

Matrix Blank

None detected

Sample 1A

2.8670 x10^6

Sample 1B

3.0488 x10^6

 

Table 5: Flask Shake Method - Analysis Sample 2

Solution

Mean Peak Area

Standard at 265 mg/L

6.3119 x10^6

Standard at 291 mg/L

6.8043 x10^6

Matrix Blank

None detected

Sample 2A

5.0421 x10^6

Sample 2B

4.9584 x10^6

 

Table 6: Flask shake Method Results

Sample Number

Time Shaken at ~30 °C (h)

Time Equilibrated at 20 °C (h)

Concentration (g/L)

Mean Concentration (g/L)

Solution pH

1

3

3

(A)4.98

(B)5.29

5.13

12.29

2

3

19

(A)53.4

(B)52.5

52.9

13.01

Conclusions:
Under the conditions of this study, the water solubility of the test material has been determined to be greater than 50 g/L (i.e. greater than 5 % w/w).
Executive summary:

The water solubility of the test material was investigated in accordance with the standardised guidelines OECD 105 and EU Method A.6., under GLP conditions.

The software EPI Suite v4.1 by the U.S. Environmental Protection Agency estimated that the test material was completely miscible in water. Therefore, the standard OECD 105 methodology was deemed to be not applicable to this test material and it was decided to address the data endpoint by visual appraisal. The visual assessment of the samples prepared was inconclusive, possibly due to the complex composition of the test material (presence of minor components/impurities which are not miscible with water). However, the formation of two distinct phases at loading rates at or above 30.1 % confirmed that the test material was not miscible with water.

Due to the presence of undissolved matter observed at the lower concentrations used for visual appraisal, further samples were prepared at loading rates of approximately 5.0 and 50 g/L to investigate the test material water solubility analytically, using a GC-FID method. The recovered concentration of the main test material component approximated the initial loading rate in both cases. Therefore, the undissolved material could be attributed to the water-immiscible impurities present within the test material.

The test material, as a whole, was determined visually to be insoluble at all loading rates evaluated (5.03 to 94.9 % w/w). Critically however, analysis of solutions loaded at nominal concentrations of 0.50 and 5.0 % w/w resulted in complete recovery of the main test material component. Therefore, the overall conclusion was that the water solubility of the octahydro-1,4, 7-trimethylIH- 1,4, 7-triazonine (Me3TACN) was greater than 50 g/L; nevertheless, the presence of lesser soluble impurities must be acknowledged.

Under the conditions of this study, the water solubility of the test material has been determined to be greater than 50 g/L (i.e. greater than 5 % w/w). The test material can therefore be classified as very soluble in water, as indicated by the European Chemicals Agency (ECHA).

Description of key information

Under the conditions of this study, the water solubility of the test material has been determined to be greater than 50 g/L (i.e. greater than 5 % w/w).

Key value for chemical safety assessment

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

Additional information

The water solubility of the test material was investigated in accordance with the standardised guidelines OECD 105 and EU Method A.6., under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

The software EPI Suite v4.1 by the U.S. Environmental Protection Agency estimated that the test material was completely miscible in water. Therefore, the standard OECD 105 methodology was deemed to be not applicable to this test material and it was decided to address the data endpoint by visual appraisal. The visual assessment of the samples prepared was inconclusive, possibly due to the complex composition of the test material (presence of minor components/impurities which are not miscible with water). However, the formation of two distinct phases at loading rates at or above 30.1 % confirmed that the test material was not miscible with water.

Due to the presence of undissolved matter observed at the lower concentrations used for visual appraisal, further samples were prepared at loading rates of approximately 5.0 and 50 g/L to investigate the test material water solubility analytically, using a GC-FID method. The recovered concentration of the main test material component approximated the initial loading rate in both cases. Therefore, the undissolved material could be attributed to the water-immiscible impurities present within the test material.

The test material, as a whole, was determined visually to be insoluble at all loading rates evaluated (5.03 to 94.9 % w/w). Critically however, analysis of solutions loaded at nominal concentrations of 0.50 and 5.0 % w/w resulted in complete recovery of the main test material component. Therefore, the overall conclusion was that the water solubility of the octahydro-1,4, 7-trimethylIH- 1,4, 7-triazonine (Me3TACN) was greater than 50 g/L; nevertheless, the presence of lesser soluble impurities must be acknowledged.

Under the conditions of this study, the water solubility of the test material has been determined to be greater than 50 g/L (i.e. greater than 5 % w/w). The test material can therefore be classified as very soluble in water, as indicated by the European Chemicals Agency (ECHA).