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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:
12 July 2016 to 22 August 2016
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
Qualifier:
according to
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Key result
Water solubility:
0.305 g/L
Conc. based on:
test mat.
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
>= 4.3 - <= 4.5
Details on results:
MAIN TEST
The mean peak areas relating to the standard and sample solutions are shown in Table 1. The concentration (g/L) of test material in the sample solutions is shown in Table 2. The overall mean concentration was 0.305 g/L.

VALIDATION
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 10 to 200 mg/L. The results were satisfactory with a correlation coefficient (r) of 0.999 being obtained.

DISCUSSION
On completion of the equilibration period, the samples were clear and colourless with excess test material present. The solutions were centrifuged and the supernatants were observed to be free from excess test material with no evidence of a Tyndall beam effect.
Analysis for total organic carbon (TOC) was also performed on the sample supernatants. Results were lower than that found by LC-MS with a mean of 11.4 mg/L TOC. However, since the test material was a complex mixture, it was considered appropriate to report the higher result of 0.305 g/L by LC-MS as the definitive water solubility.

Table 1: Mean peak areas of standard and sample solutions

Solution

Mean peak area

Standard 102 mg/L

1.74 x 10^7

Standard 101 mg/L

1.76 x 10^7

Sample 1A

2.37 x 10^7

Sample 1B

2.36 x 10^7

Sample 2A

2.74 x 10^7

Sample 2B

2.77 x 10^7

Sample 3A

3.01 x 10^7

Sample 3B

3.06 x 10^7

Standard 102 mg/L

1.90 x 10^7

Standard 101 mg/L

1.81 x 10^7

 

Table 2: Concentrations of the 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

 

A

B

Mean

1

24

24

0.266

0.265

0.265 

4.5

2

48

24

0.307

0.311

0.309

4.4

3

72

24

0.338

0.344

0.341 

4.3

Conclusions:
Under the conditions of this study the water solubility of the test material at 20.0 ± 0.5 °C was determined to be 0.305 g/L.
Executive summary:

The water solubility of the test material was investigated in accordance with the standardised guidelines OECD 105, EU Method A.6 and OPPTS 830.7840 under GLP conditions using the flask method with liquid chromatography- mass spectroscopy.

A preliminary test was performed in order to select the appropriate method and to determine the approximate amount of test material to be used in the main test. Based on the preliminary result, mixtures of test material and purified water were added to three separate flasks. After preparation, the samples were shaken at approximately 30 °C for 24, 48 and 72 hours. After standing at 20 °C for a period of 24 hours, the contents of the flasks were centrifuged at 13 000 rpm for 15 minutes. The supernatants were observed to be free from excess test material. The pH of each solution was measured. The concentration of test material in the sample solutions was determined by LC-MS.

On completion of the equilibration period, the samples were clear and colourless with excess test material present. The solutions were centrifuged and the supernatants were observed to be free from excess test material with no evidence of a Tyndall beam effect. Following analysis, the overall mean concentration was 0.305 g/L.

Under the conditions of this study the water solubility of the test material at 20.0 ± 0.5 °C was determined to be 0.305 g/L.

Description of key information

Under the conditions of this study the water solubility of the test material at 20.0 ± 0.5 °C was determined to be 0.305 g/L.

Key value for chemical safety assessment

Water solubility:
0.305 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, EU Method A.6 and OPPTS 830.7840 under GLP conditions using the flask method with liquid chromatography-mass spectroscopy. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

A preliminary test was performed in order to select the appropriate method and to determine the approximate amount of test material to be used in the main test. Based on the preliminary result, mixtures of test material and purified water were added to three separate flasks. After preparation, the samples were shaken at approximately 30 °C for 24, 48 and 72 hours. After standing at 20 °C for a period of 24 hours, the contents of the flasks were centrifuged at 13 000 rpm for 15 minutes. The supernatants were observed to be free from excess test material. The pH of each solution was measured. The concentration of test material in the sample solutions was determined by LC-MS.

On completion of the equilibration period, the samples were clear and colourless with excess test material present. The solutions were centrifuged and the supernatants were observed to be free from excess test material with no evidence of a Tyndall beam effect. Following analysis, the overall mean concentration was 0.305 g/L.

Under the conditions of this study the water solubility of the test material at 20.0 ± 0.5 °C was determined to be 0.305 g/L.