Ethyl 4-methyl-2-oxocyclohexanecarboxylate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

This study was conducted between 29 December 2016 and 22 February 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 105 using the flask method and in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

27 July 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

EC No. 440/2008 of 30 May 2008

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Specific details on test material used for the study:

Identification: FRET 13-0545

IUPAC Name Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CAS no 13537-82-1
CAS Name Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester
Molecular formula C10H16O3
Appearance/Physical state: Clear colorless liquid
Batch: PDJ 378-68
IPC number NA
Purity: 93.2% (range >90%)
Structure (Main Constituent)
Expiry date: 30 June 2018
Storage conditions: Approximately 4 °C, in the dark

Key result

Water solubility:

2.56 g/L

Conc. based on:

test mat.

Loading of aqueous phase:

1.006 g/L

Incubation duration:

78 h

Temp.:

20 °C

pH:

> 5.1 - < 5.6

Details on results:

Preliminary Test
The preliminary estimate of water solubility was 1.60 g/L at 20.0 °C.

Definitive test:

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

Table 1

Solution                            Mean peak area

Standard 85.2 mg/L              8.0332 x 10^5

Standard 79.2 mg/L              8.6178 x 10^5

Blank                                   None detected

Sample 1A                            1.2298 x 10^6

Sample 1B                            1.3214 x 10^6

Sample 2A                            1.2570x 10^6

Sample 2B                            1.4535 x 10^6

Sample 3A                            1.2395 x 10^6

Sample 3B                            0.3100 x 10^6

The concentration (g/l) of test material in the sample solutions is shown in the table below.

Sample number       Time shaken at ~ 30 ºC (hours)       Time equilibrated at 20 ºC (hours)       Concentration (g/L)       Average Concentration (g/L)       Solution pH

1A                                   24                                                               26                                          2.42                                   2.51                                   5.6

1B                                   24                                                               26                                          2.60              

2A                                   48                                                               26                                          2.48                                   2.67                                   5.3

2B                                   48                                                               26                                          2.86              

3A                                   72                                                               26                                          2.44                                   2.51                                   5.1

3B                                   72                                                               26                                          2.58              

 

Mean concentration        :       2.56 g/L at 20.0 ± 0.5 ºC

Range                            :       2.42 to 2.86 g/L

Standard Deviation       :       0.164 gL

Validation

The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 40 to 160 mg/L.  The results were satisfactory with a correlation coefficient (r) of 0.995 being obtained.

Recovery of analysis of the sample procedure was assessed and proved acceptable for the test.

At a nominal concentration of 1.60 x 10^3 mg/L, a mean percentage recovery of 90.0 % was obtained (range 77.7 to 97.5%).

Concentrations have not been corrected for recovery of analysis.

        

Conclusions:

The water solubility of FRET 13-0545 has been determined to be 2.56 g/L of solution at 20.0 ± 0.5 °C

Executive summary:

The water solubility of FRET 130545 was determined to be 2.56 g/L @ 20 °C using OECD TG 105 and according to GLP, using the flask method.

Description of key information

The water solubility of FRET 13 -0545 was determined to be 2.56 g/L @ 20°C using OECD TG 105 using the flask method.

Key value for chemical safety assessment

Water solubility:

2.56 g/L

at the temperature of:

20 °C