3-Fluorphenylboric acid

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07.10.2016 - 13.12.2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Key result

Water solubility:

27.1 g/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

4.7

Preliminary test

Table 1: Results of the preliminary visual estimation of the water solubility

Amount of test item / mg	Added volume of dist. water / mL	Total volume / mL	Appearance of mixture
97.6	0.1	0.1	not dissolved
	0.4	0.5	not dissolved
	0.5	1.0	not dissolved
	1.0	2	not dissolved
	8.0	10	not dissolved

Three additional preliminary tests were carried out with specified amounts of the test item and 100 mL and 500 mL demineralized water, respectively. After each addition of an amount of water, the mixture was stirred for at least 24 hours, and visually checked for any undissolved particles.

 Table 2: Results of the preliminary visual estimation of the water solubility

Amount of test item / mg	Total volume of dist. Water / mL	Appearance of mixture
19.8	100	dissolved (small particles still visible)
10.7	500	dissolved (small particles still visible)
4.7	500	dissolved (small particles still visible)

Flask method

After the equilibration time precipitate was observed in the flasks of the experiments excluding in the blank experiment. The water solubility was calculated from the measured and unrounded concentration values and not from the rounded values given in the table.

Table 3: Water solubility experiments of the test item

Experiment	24 h experiment	48 h experiment	72 h experiment	Blank experiment (72 h)
Amount of test item / g	1.48	1.47	1.47	--
Amount of demineralized water / mL	30	30	30	30
Storing time at 30 °C / h	24	48	72	72
pH at 23 °C	4.7	4.7	4.7	5.9
Aliquot of the flasks / mL	1.0	1.0	1.0	1.0
1st Dilution to volume / mL	50	50	50	50
Aliquot of the flasks /mL	0.025	0.025	0.025	0.025
2nd Dilution to volume / mL	1	1	1	1
Dilution factor	2000	2000	2000	2000
Measured concentration / mg/L	13.62 / 13.62	13.51 / 13.49	13.58 / 13.58	- / -
Mean concentration / mg/L	13.62	13.50	13.58	-
Water solubility / g/L	27.3	27.0	27.2	-

The water solubility of the test item at 20 °C was determined to be 27.1 g/L (± 0.1 g/L).

Conclusions:

The water solubility of the test substance was determined to be 27.1 g/L at 20 °C.

Executive summary:

The water solubility was determined according to OECD 105 and Regulation (EC) No. 440/2008 method A.6 using the shake flask method with HPLC analysis. A series of preliminary test were performed with different amount test item and demineralized water to visually determine the preliminary water solubility of the test item. About 1.47 mg test item were weighed into 100 mL stoppered Erlenmeyer flasks (nine parallels) according to the estimated solubility based on the Preliminary Test. After the addition of 30 mL demineralized water, the flasks were agitated at 30 °C. After one day, three of the vessels were removed and re-equilibrated at 20 °C for 24 hours. The content of the vessel was then centrifuged at 20 °C and the concentration in the clear aqueous phase was determined by HPLC. The other flasks were treated similarly after initial equilibration at 30 °C for two and three days, respectively. The samples were diluted before the analysis (two parallel dilutions). The pH of each sample was recorded. The water solubility of the test substance was determined to be 27.1 ± 0.1 g/L at 20 °C ± 1 °C (pH = 4.7).

Description of key information

The water solubility of the test substance was determined to be 27.1 g/L at 20 °C.

Key value for chemical safety assessment

Water solubility:

27.1 g/L

at the temperature of:

20 °C

Additional information

The water solubility was determined according to OECD 105 and Regulation (EC) No. 440/2008 method A.6 using the shake flask method with HPLC analysis. A series of preliminary test were performed with different amount test item and demineralized water to visually determine the preliminary water solubility of the test item. About 1.47 mg test item were weighed into 100 mL stoppered Erlenmeyer flasks (nine parallels) according to the estimated solubility based on the Preliminary Test. After the addition of 30 mL demineralized water, the flasks were agitated at 30 °C. After one day, three of the vessels were removed and re-equilibrated at 20 °C for 24 hours. The content of the vessel was then centrifuged at 20 °C and the concentration in the clear aqueous phase was determined by HPLC. The other flasks were treated similarly after initial equilibration at 30 °C for two and three days, respectively. The samples were diluted before the analysis (two parallel dilutions). The pH of each sample was recorded. The water solubility of the test substance was determined to be 27.1 ± 0.1 g/L at 20 °C ± 1 °C (pH = 4.7) (reference 4.8-1).