α-methyl-1,3-benzodioxole-5-propionaldehyde

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 September 2012 to 12 December 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

0.934 g/L

Temp.:

20 °C

Remarks on result:

other: Mean concentration from samples 1 and 2

Details on results:

The mean concentration was 0.934 g/L at 20.0 ± 0.5 °C (samples 1 and 2), range 0.933 to 0.934 g/L.

On completion of the equilibration period, the samples contained excess, undissolved test material; whereas, after centrifugation, the samples were observed to be free from excess, undissolved test material.
Negligible hydrolysis of the sample solution occurred during the course of the water solubility test (based upon information obtained in the study to determine hydrolysis and data relating to the pH of the test material).
The sample concentration results shown in Table 1 indicate that equilibration was only attained after 48 hours of shaking in the definitive test. Therefore, only the results for Samples 1 and 2 were used in subsequent calculations. Furthermore, the individual results (for Samples 1 and 2) were within ± 15 % of the mean, thus satisfying the acceptability criteria specified in the guidelines.
The linearity of the detector response with respect to concentration was assessed over the concentration range of 11.1 to 221 mg/L. this was satisfactory with a correlation coefficient (r²) of 1.000 being obtained.

Table 1.Concentration (g/L) of test material in the sample solutions

Sample Number	Time Shaken at ~ 30 ºC (hours)	Time Equilibrated at 20 ºC (hours)	Concentration (g/L)	Solution pH
1	72	24	0.934	4.1
2	48	24	0.933	3.4
3	24	24	0.051	4.1

Conclusions:

Interpretation of results: moderately soluble (100 to 1000 mg/L)
Under the conditions of this study, the water solubility of the test material was determined to be 0.934 g/L of solution at 20.0 ± 0.5 °C.

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 using the flask method.

Following a preliminary test performed in order to select the appropriate method and to determine the approximate amount of test material to be used in the definitive test, three samples of the test material weighing 0.4579, 0.4581 and 0.4533 g were added to three separate flasks and 100 mL aliquots of purified water added to each flask. After preparation, the samples were shaken at approximately 30 °C for 72 hours, 48 hours and 24 hours, respectively. Then, after standing at 20 °C for a period of 24 hours, the contents of the flasks were centrifuged at 13 500 rpm for 15 minutes. The pH of each solution was measured and the concentration of test material in the sample solutions was determined by HPLC.

The sample concentration results indicate that equilibration was only attained after 48 hours of shaking in the definitive test. Therefore, only the results for Samples 1 and 2 were used in subsequent calculations. Furthermore, the individual results (for Samples 1 and 2) were within ± 15 % of the mean, thus satisfying the acceptability criteria specified in the guidelines. 

Under the conditions of this study, the water solubility of the test material was determined to be 0.934 g/L of solution at 20.0 ± 0.5 °C.

Description of key information

The water solubility was determined to be 0.934 g/L of solution at 20.0 ± 0.5 °C.

Key value for chemical safety assessment

Water solubility:

0.934 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 using the flask method. The study was assigned a reliability score of 1 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

Following a preliminary test performed in order to select the appropriate method and to determine the approximate amount of test material to be used in the definitive test, three samples of the test material weighing 0.4579, 0.4581 and 0.4533 g were added to three separate flasks and 100 mL aliquots of purified water added to each flask. After preparation, the samples were shaken at approximately 30 °C for 72 hours, 48 hours and 24 hours, respectively. Then, after standing at 20 °C for a period of 24 hours, the contents of the flasks were centrifuged at 13 500 rpm for 15 minutes. The pH of each solution was measured and the concentration of test material in the sample solutions was determined by HPLC.

The sample concentration results indicate that equilibration was only attained after 48 hours of shaking in the definitive test. Therefore, only the results for Samples 1 and 2 were used in subsequent calculations. Furthermore, the individual results (for Samples 1 and 2) were within ± 15 % of the mean, thus satisfying the acceptability criteria specified in the guidelines. 

Under the conditions of this study, the water solubility of the test material was determined to be 0.934 g/L of solution at 20.0 ± 0.5 °C.