Isopropyl trifluoroacetate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From June 30th, 2016 to June 13rd, 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

yes

Remarks:

Due to the high hydrolysis rate, the EEC method A6 is adapted to avoid degradation of lsopropyl Trifluoroacetate into Trifluoroacetic acid (TFA) (without incubation time at 30°C and equilibration at the test temperature).

GLP compliance:

yes (incl. QA statement)

Remarks:

January 14th, 2016

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

Isopropyl trifluoroacetate

EC Number:

206-922-1

EC Name:

Isopropyl trifluoroacetate

Cas Number:

400-38-4

Molecular formula:

C5H7F3O2

IUPAC Name:

propan-2-yl 2,2,2-trifluoroacetate

Test material form:

liquid

Details on test material:

Name: Isopropyl trifluoroacetate

Results and discussion

Water solubility

Water solubility 1

Key result

Water solubility:

5.6 g/L

Conc. based on:

test mat.

Temp.:

22 °C

pH:

6.4

Water solubility 2

Key result

Water solubility:

7.2 g/L

Conc. based on:

test mat.

Temp.:

22 °C

pH:

4

Water solubility 3

Key result

Water solubility:

9.3 g/L

Conc. based on:

test mat.

Temp.:

22 °C

pH:

7

Water solubility 4

Key result

Water solubility:

7.5 g/L

Conc. based on:

test mat.

Temp.:

22 °C

pH:

9

Any other information on results incl. tables

Table 1: Results for pH 6.4 and 22°C

 

Solution reference	Water solubility expressed as TFAiP content in water (g/L)
B6195 02 01 16	5.68
B6195 02 01 17	5.19
B6195 02 01 18	5.25
B6195 02 01 19	5.61
B6195 02 01 20	6.32
Mean	5.6
SD	0.5
RSD	8.9%

Table 2: Results for pH 4 and 22°C

 

Solution reference	Water solubility expressed as TFAiP content in water (g/L)
B6195 02 02 16	7.88
B6195 02 02 17	6.84
B6195 02 02 18	6.93
B6195 02 02 19	7.85
B6195 02 02 20	6.35
Mean	7.2
SD	0.7
RSD	9.7%

Table 3: Results for pH 7 and 22°C

 

Solution reference	Water solubility expressed as TFAiP content in water (g/L)
B6195 02 03 16	9.85
B6195 02 03 17	9.00
B6195 02 03 18	9.34
B6195 02 03 19	9.14
B6195 02 03 20	8.95
Mean	9.3
SD	0.4
RSD	4.3%

Table 4: Results for pH 9 and 22°C

 

Solution reference	Water solubility expressed as TFAiP content in water (g/L)
B6195 02 04 16	8.00
B6195 02 04 17	6.60
B6195 02 04 18	7.45
B6195 02 04 19	7.78
B6195 02 04 20	7.74
Mean	7.5
SD	0.5
RSD	6.7%

Applicant's summary and conclusion

Conclusions:

The solubility in water of Isopropyl trifluoroacetate is:
5.6 g/L, pH 6.4 at 22°C
7.2 g/L, pH 4 at 22°C
9.3 g/L, pH 7 at 22°C
7.5 g/L, pH 9 at 22°C

Executive summary:

The determination of the water solubility of Isopropyl trifluoroacetate (TFAiP) was performed according EEC method A6 and OECD 105 (flask method adapted to the high hydrolysis rate of the test item). Isopropyl trifluoroacetate is quantified by gas chromatography Head-Space coupled to a Mass Spectrometric detector (GC-MS) following external standardisation.

The solubility in water of Isopropyl trifluoroacetate is:

Water solubility expressed as TFAiP content in water	pH	Temperature
5.6 g/L	water pH 6.4	22°C
7.2 g/L	water pH 4	22°C
9.3 g/L	water pH 7	22°C
7.5 g/L	water pH 9	22°C