1-cyclohexylethyl (E)-but-2-enoate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

08 to 12 August 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

adapted to slow-stirring design

GLP compliance:

yes (incl. QA statement)

Type of method:

other: slow-stirring experiment

Remarks:

Since the test compound is a liquid with a specific gravity < 1, water solubility was determined using a slow-stirring experiment. Time and temperature conditions were based on shake flask method.

Key result

Water solubility:

23.2 mg/L

Temp.:

20 °C

pH:

8.3

Results

After a stirring time of 24 hours, 48 hours and 72 hours, respectively, at 30°C, the samples were quilibrated for another 24 hours at 20°C. Afterwards, a duplicate aliquot of the samples was taken through a cock at the bottom of the flask. The samples were diluted and analysed by HPLC with UV-detection. The results of the individual measurements are shown in table below. The tabulated values represent rounded results, obtained by calculation using the exact raw data.

Results of the Water Solubility of the test substance

Sample No.	Stirring time at 30 °C [hours]	Measured Concentration [mg/L]	Mean Value [mg/L]	Overall Mean ± Std.Dev. [mg/L]
72-1	72	22.6	22.7	23.2 ± 0.6 (RSD: 2.7 %)
72-2	72	22.8
48-1	48	23.8	23.9
48-2	48	24.0
24-1	24	22.8	22.9
24-2	24	22.9

According to the test guideline, the repeatability between two assays should be < 15 %. The acceptance criterium was already fulfilled for the 24 and 48 hours samples. No further significant change in concentrations occurred in the 72 hours samples. Thus, the study is valid. The saturation was achieved after 24 hours.

The R² fit of the calibration curve used was 0.999. This reflects the linearity of the analytical system within the calibration range of 0.858 to 14.8 mg test item /L.

The calibration was verified by a 2^nd weighing of the test item and dilution of this stock solution into the calibration range at levels of 1.50, 3.15 and 9.38 mg/L. Analysis of these solutions and evaluation against the calibration curve yielded recoveries of 94 %, 99 % and 100 % compared to the nominal values. These data show the correct preparation of the calibration standards.

Conclusion

In this study, the water solubility of the test item was determined using a slow-stirring experiment. The time / temperature conditions for the test were based on the OECD Guideline for the Testing of Chemicals, No. 105: Water Solubility, shake flask method.

The water solubility of DATILAT was found to be 23.2 ± 0.6 mg/L, at an average pH of 8.3.

The maximum solubility was achieved after 24 hours.

Conclusions:

A water solubility value of 23.2 ± 0.6 mg/L (at 20 °C, pH = 8.3) was determined for the test substance according to OECD 105.

Description of key information

Water solubility: 23.2 ± 0.6 mg/L at 20 °C, pH = 8.3 (OECD 105, slow-stirring experiment)

Key value for chemical safety assessment

Water solubility:

23.2 mg/L

at the temperature of:

20 °C

Additional information

Since the test compound is a liquid with a specific gravity < 1, water solubility was determined using a slow-stirring experiment. Time and temperature conditions were based on shake flask method.