Methyl [1α,2β(Z)]-(±)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental starting date: 29 March 2021
Experimental completion date: 14 May 2021

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2022

Report date:

2021

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

Methyl [1α,2β(Z)]-(±)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate

EC Number:

243-497-1

EC Name:

Methyl [1α,2β(Z)]-(±)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate

Cas Number:

20073-13-6

Molecular formula:

C13H20O3

IUPAC Name:

methyl 2-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetate

Specific details on test material used for the study:

Identification: methyljasmonate
CAS No: 1211-29-6
Appearance/Physical state: clear, colourless liquid
Lot: 0900175
Purity: 99.03 %
Expiry / Retest date: 25 March 2023
Storage conditions: approximately 4 °C, in the dark

Results and discussion

Water solubility

Key result

Water solubility:

1.15 g/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

7

Details on results:

On completion of the equilibration period, the samples were visually observed to be clear and colorless liquids with excess test item present. After centrifugation, the supernatants were clear and colorless liquids free from excess test item and had no definitive Tyndall beam effect.
As the water solubility was determined during the preliminary test to be above 10-2 g/L, the flask shaking test was performed.
All individual water solubility results were within ± 15% of the mean, thus satisfying the criteria specified in the guidelines.

Any other information on results incl. tables

Preliminary Test

The preliminary estimate of the water solubility at 20.0 ± 0.5 °C was 1.02 g/L.  The solution had a pH of 5.4.

Definitive Test

The mean peak areas relating to the standard and sample solutions are shown in the following table

Solution	Mean Peak Area
Standard 20.4 mg/L	7.9146 × 10^5
Standard 51.0 mg/L	2.0033 × 10^6
Standard 102 mg/L	3.9642 × 10^6
Standard 101 mg/L	4.2247 × 10^6
Standard 153 mg/L	6.0577 × 10^6
Standard 204 mg/L	8.3123 × 10^6
Matrix blank	1.2621 × 10^4
Sample 1A	4.9286 × 10^6
Sample 1B	4.8746 × 10^6
Sample 2A	4.3435 × 10^6
Sample 2B	4.3250 × 10^6
Sample 3A	4.6698 × 10^6
Sample 3B	4.6665 × 10^6

The peak area detected for the matrix blank was considered to be baseline undulation and/or carryover.  As it was considered to be not significant, it was not subtracted from the standard and sample peak areas.

The calibration curve from which the sample concentrations were interpolated is shown in Figure 7.  The fit type was linear with a correlation (r) of 0.999 and the equation was:

y = 40751.2x - 62310

 

Results

Sample Number	Time Shaken at ~ 30 ºC (hours)	Concentration (g/L)	Solution pH
1	24	1.22	4.7
2	48	1.08	4.6
3	72	1.16	4.6

Mean concentration:   1.15 g/L at 20.0 ± 0.5 ºC

Applicant's summary and conclusion

Conclusions:

The water solubility of the test item has been determined to be 1.15 g/L of solution at 20.0 ± 0.5 °C.

Executive summary:

1.15 g/L of solution at 20.0 ± 0.5 °C, using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

On completion of the equilibration period, the samples were visually observed to be clear and colorless liquids with excess test item present.  After centrifugation, the supernatants were clear and colorless liquids free from excess test item and had no definitive Tyndall beam effect.

As the water solubility was determined during the preliminary test to be above 10^-2 g/L, the flask shaking test was performed.

All individual water solubility results were within ± 15% of the mean, thus satisfying the criteria specified in the guidelines