Reaction mass of 1-(3,3-dimethylcyclohexyl)ethyl acetate and 2,6,6-trimethylcycloheptanol acetate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March 11 - 18, 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995 / Since the test item is a liquid with a specific gravity lower than 1, a slow-stirring design was used. This method is based on the OECD Guideline 105 and was adapted to test items which could form an emulsion due to their physical properties.

GLP compliance:

yes (incl. QA statement)

Remarks:

Swiss Federal Office of Public Health, Consumer protection directorate, Notification authority for chemicals, Bern, Switzerland

Type of method:

other: Slow-stirring design basd on OECD Guideline 105

Remarks:

Time and temperature conditions were based on shake flask method.

Key result

Water solubility:

28.4 mg/L

Conc. based on:

test mat.

Incubation duration:

72 h

Temp.:

20 °C

pH:

>= 6.91 - <= 7.52

Remarks on result:

other: overall mean of high and low loading rate

Water solubility:

28.1 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

50 mg/L

Incubation duration:

72 h

Temp.:

20 °C

pH:

>= 6.91 - <= 7.64

Remarks on result:

other: low loading rate

Water solubility:

28.6 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

500 mg/L

Incubation duration:

72 h

Temp.:

20 °C

pH:

>= 7.01 - <= 7.52

Remarks on result:

other: high loading rate

Details on results:

For the low loading rate of about 50 mg/L, the water solubility at 20 °C was found to be 28.1 ± 1.0 mg/L (mean ± standard deviation).
For the high loading rate of about 500 mg/L, the water solubility at 20 °C was found to be 28.6 ± 2.3 mg/L (mean ± standard deviation).

Table 1: Results for determination of Water Solubility

Sample No./Stirring Time	Measured Concentration of Test Item in The Sample x	Sample Preparation Factor F	Concentration of Test Item Determined in the Sample c	Water Solubility Mean Value	Overall Mean ± Std. Dev.
[Hours]	[mg/L]		[mg/L]	[mg/L]	[mg/L]
Low Loading Rate (50 mg/L)
1-24	245	0.1	24.5	24.6*
	247	0.1	24.7
2-48	272	0.1	27.2	27.5	28.1 ±1.0
	277	0.1	27.7
3-72	288	0.1	28.8	28.8
	289	0.1	28.9
High Loading Rate (500 mg/L)
4-24	270	0.1	27.0	27.2	28.6 ±2.3
	274	0.1	27.4
5-48	277	0.1	27.7	27.3
	270	0.1	27.0
6-72	307	0.1	30.7	31.3
	318	0.1	31.8
Overall Mean:					28.4 ±1.7

*Was not used for the calculation: the increase from 24 hours to 72 hours is higher than 15% (17%), thus the equilibrium has not been achieved after 24 hours.

The tabulated values represent rounded results, obtained by calculation using the exact raw data. The test item gave a chromatographic profile consisting of four peaks. All the peaks were taken into consideration for the calculation. Since the test item is a mixture of several constituents with different solubilities influencing each others, a particular attention has been given to the ratio of each peak in the calibration solutions and in the test samples. The chromatographic profile was the same in the calibration solutions and in test samples during all the test periods, leading to the conclusion that the different constituents have comparable water solubilities.

Conclusions:

The overall mean water solubility of the test item at 20 °C was found to be 28.4 ± 1.7 mg/L.
Since the test item is a mixture of several constituents with different solubilities, the results should be regarded as an approximated value.

Description of key information

28.4 ± 1.7 mg/L (overall mean of high and low loading rate) at 20 °C (OECD 105, slow-stirring design)

Key value for chemical safety assessment

Water solubility:

28.4 mg/L

at the temperature of:

20 °C

Additional information

The water solubility of the test item was determined based on OECD 105, modified to a slow-stirring test design. The time / temperature conditions for the test were based on OECD 105: Water Solubility, shake flask method.

Since the test item is a mixture of several constituents, the test was carried out at two different loading rates: about 50 mg test item/L for the lower loading rate, and about 500 mg/L for the higher loading rate.

The test item gave a chromatographic profile consisting of several peaks. The calculations were based on the sum of all the peaks.

The overall mean water solubility of the test item at 20 °C was found to be 28.4 ± 1.7 mg/L (mean ± standard deviation). Since the test item is a mixture of several constituents with different solubilities, the results should be regarded as an

approximated value.