1-[(4-chlorophenyl)sulfanyl]propan-2-one

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From May 7th, 2018 to May 16th, 2018

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:

0.42 g/L

Conc. based on:

test mat.

Incubation duration:

72 h

Temp.:

20 °C

pH:

>= 5.73 - <= 6.23

The solubility of the test item in water is 0.42 g/kg. The density of this solution is about 1kg/L (about water density). After recalculation:

The solubility of the test item at pH 5.73 – 6.23 in water is 0.42 g/L

Table 1. Results of the test item solubility in water

Mixing time at 30 ºC [days, flasks]	1		2		3
Samples	1	2	3	4	5	6
Temperature, ºC	20.5		20.0		20.0
pH	6.23		6.04		5.73
Concentration of the test item, g/kg	0.3978	0.403	0.4257	0.4338	0.428	0.4326
Average concentration of the test item, g/kg	0.4004		0.4298		0.4303
Average concentration test item, g/kg	0.4202

Table 2. Results of the preliminary test

0.1g in x mL of solution	0.1	0.5	1	2	10	100	> 100
Soluble (+/-)	-	-	-	-	-	-	+
Approximate solubility, g/L	> 1000	1000 to 200	200 to 100	100 to 50	50 to 10	10 to 1	< 1

Table 3. Calibration solution

Day	Weight [mg]	Dilution [mL]	Cw [mg/mL]	Peak area		Average peak area Aw	f	Average f
1	10.30	25-1-25	0.01638	298663	297671	298167.0	0.00005494	0.00005512
		25-1.2-25	0.01966	355254	355734	355494.0	0.00005530
2	10.30	25-1-25	0.01638	306250	302511	304380.5	0.00005543	0.00005546
		25-1.2-25	0.01966	365572	364089	364830.5	0.00005550
3	10.30	25-1-25	0.01638	313667	310765	312216.0	0.00005247	0.00005274
		25-1.2-25	0.01966	369106	372455	370780.5	0.00005302

Table 4. Study solution in water

Sample day/ flask		Weight of the sample [mg]	Dilution [mL]	Cp [mg/mL]	Peak area		Average peak area Ap	X [g/kg]
1	1	1006.95	10-2.5-5	50.3475	365262	361561	363411.5	0.3978
	2	1009.70		50.4850	369067	369133	369100	0.4030
2	3	1018.05	10-2.5-5	50.9025	390875	390431	390653	0.4257
	4	1011.15		50.5575	392506	398378	395442	0.4338
3	5	1014.20	10-2.5-5	50.7100	396157	391316	393736.5	0.4280
	6	1009.75		50.4875	396926	395572	396249	0.4326

Conclusions:

The water solubility of the test item was found to be 0.42 g/l at 20ºC.

Executive summary:

Water solubility of the test item was determined using the shake flask method and following OECD guideline 105 and EU method A.6, under GLP conditions. After a preliminary test to determine the necessary concentration to saturate 70 mL of water, three 100 ml beakers were filled with 5 times this concentration. The three flasks were centrifuged for one day at 20ºC, and two and three days at 30ºC respectively. The concentration of the test substance was measured with a validated HPLC method and since results of the three vessels did not differ by more than 15% the test was considered satisfactory. Two replicate measurements were performed. The water solubility of the test item was 0.42 g/l at 20 ± 0.5°C (pH 5.73 -6.23).

Description of key information

Key study. Method according to OECD 105/ EU A.6, GLP study. The water solubility of the test item was 0.42 g/l at 20ºC.

Key value for chemical safety assessment

Water solubility:

0.42 g/L

at the temperature of:

20 °C

Additional information

Water solubility of the test item was determined using the shake flask method and following OECD guideline 105 and EU method A.6, under GLP conditions. After a preliminary test to determine the necessary concentration to saturate 70 mL of water, three 100 ml beakers were filled with 5 times this concentration. The three flasks were centrifuged for one day at 20ºC, and two and three days at 30ºC respectively. The concentration of the test substance was measured with a validated HPLC method and since results of the three vessels did not differ by more than 15% the test was considered satisfactory. Two replicate measurements were performed. The water solubility of the test item was 0.42 g/l at 20 ± 0.5°C (pH 5.73 -6.23).