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EC number: 206-922-1 | CAS number: 400-38-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Hydrolysis
Administrative data
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 25 November 2016 to 12 October 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 111 (Hydrolysis as a Function of pH)
- Deviations:
- yes
- Remarks:
- see below "Principles of method"
- Principles of method if other than guideline:
- Deviation from OECD 111 method:
- Due to the high hydrolysis rate, the OECD 111 method is adapted to determine the degradation of Isopropyl Trifluoroacetate into Trifluoroacetic acid.
The determination is perfomed only in water at 25°C and 50°C as the hydrolysis is extremely rapid (see Solubility in water report No. R B6195).
- Complementary hydrolysis results (50°C) for confirmation of high hydrolysis and of interaction of buffer signals during analysis were performed until 25/12/2016, after expiration date 11/12/2016.
There is no impact on the conclusion of the study as the experimental part at 25°C was performed until 03/12/2016 (before the expiry date defined by the sponsor). - GLP compliance:
- yes (incl. QA statement)
- Remarks:
- January 14th, 2016
Test material
- 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
Constituent 1
Study design
- Analytical monitoring:
- yes
- Details on sampling:
- PREAPARATION OF TEST SOLUTIONS FOR ANALYSIS (preliminary test)
Test solutions were prepared by dissolving an aliquot (approximately 20 mg) of the test item into the required buffer solution (50 mL) to obtain a concentration of approximately 400 µg/mL expressed as Isopropyl trifluoroacetate (TFAiP) content.
Test solutions (in water or in buffer solutions) were transferred into several Teflon test tubes which were incubated at the test temperatures (25°C and 50°C). The incubation of the test tubes was performed in a water bath (Lauda model E100 / Ecoline 025) equilibrated at the test temperature and covered with an opaque lid to avoid incidence of direct light.
Test tubes were removed from the water bath at different time intervals after the beginning of the test.
1 mL of each tube was taken and 1 mL of methanol was added to immediately stop hydrolysis in water.
Dilute 0.2 mL of each solution to 10 mL in water before analysis.
These extracts were then analysed to determine the Trifluoroacetic acid (TFA) content.
SAMPLING INTERVALS
- At 25°C: 0, 25, 97, 121, 172 and 196 hours after preparation of test solutions
- At 50°C: 0, 5.2, 22, 29, 53, 71, 77, 93 and 98 hours after preparation of test solutions - Buffers:
- - Buffer solution pH 4 (without phosphate):
• 0.2M acetic acid solution:
Transfer approximately 900 mL of water to a 1 L volumetric flask. Add 11.5 mL of acetic acid, then complete to volume with water.
• 0.2M sodium acetate solution:
Transfer 4.14 g of sodium acetate and approximately 200 mL of water to a 250 mL volumetric flask. Mix well then complete to volume with water.
Mix 820 mL of 0.2M acetic acid solution and 180 mL of 0.2M sodium acetate solution in a 2 L volumetric flask; mix well and complete to the mark with water. Measure and control the pH.
- Buffer solution pH 7 (without phosphate):
• 0.2M hydrochloric acid solution:
Transfer approximately 450 mL of water to a 500 mL volumetric flask. Add 8.3 mL of hydrochloric acid 37%, then complete to volume with water.
• 0.2M tris(hydroxymethyl)aminomethane solution:
Transfer 12.1 g of tris(hydroxymethyl)aminomethane and approximately 450 mL of water to a 500 mL volumetric flask. Mix well then complete to volume with water.
Mix 221 mL of 0.2M hydrochloric acid solution and 250 mL of 0.2M tris(hydroxymethyl)aminomethane solution in a 1 L volumetric flask; mix well and complete to the mark with water. Measure and control the pH.
- Buffer solution pH 9 (without phosphate):
• 0.2M hydrochloric acid solution:
Transfer approximately 450 mL of water to a 500 mL volumetric flask. Add 8.3 mL of hydrochloric acid 37%, then complete to volume with water.
• 0.2M tris(hydroxymethyl)aminomethane solution:
Transfer 12.1 g of tris(hydroxymethyl)aminomethane and approximately 450 mL of water to a 500 mL volumetric flask. Mix well then complete to volume with water.
Mix 25 mL of 0.2M hydrochloric acid solution and 250 mL of 0.2M tris(hydroxymethyl)aminomethane solution in a 1 L volumetric flask; mix well and complete to the mark with water. Measure and control the pH. - Details on test conditions:
- PRINCIPLE OF THE METHOD
Preliminary test
The test substance is known to be unstable.
In this study TFA content is used to determine hydrolysis rate.
The first preliminary test was run at 25°C with the test item at a nominal concentration of approximately 400 µg/mL. Concentrations of test item were determined after a 8 days period of incubation at the test temperature.
The second preliminary test was run at 50°C in water with the test item at a nominal concentration of approximately 400 µg/mL. Concentrations of test item were determined after a 4 days period of incubation at the test temperature.
Results and discussion
- Preliminary study:
- The results obtained are summarised in Table 1, see "Any other information on results incl. tables".
According to the results of these preliminary tests:
• the determination of Trifluoroacetic acid in buffer solutions is not possible due to the background noise coming from the components of these buffer solutions.
• additional tests are not required for all pH.
Confirmation tests were not required as the hydrolysis rate is extremely rapid (see also Solubility in water report No. R B6195).
The Trifluoroacetic acid content is quantified in water immediately after dilution of the test item and the concentration in water is stable after 25 hours. - Transformation products:
- yes
- Remarks:
- Trifluoroacetic acid
Identity of transformation products
- No.:
- #1
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- trifluoroacetic acid
- Inventory number:
- InventoryMultipleMappingImpl [inventoryEntryValue=EC 200-929-3]
- CAS number:
- 76-05-1
- Identity:
- Acetic acid, trifluoro-
- Molecular formula:
- C2HF3O2
- Molecular weight:
- 114.023
- SMILES notation:
- OC(=O)C(F)(F)F
- InChl:
- InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Dissipation DT50 of parent compoundopen allclose all
- Key result
- Temp.:
- 25 °C
- DT50:
- < 25 h
- Key result
- Temp.:
- 50 °C
- DT50:
- < 5 h
- Details on results:
- The hydrolysis half-life times of Isopropyl Trifluoroacetate (TFAiP) referenced as batch No. BWF151211 was performed through the detection of the degradation product defined as Trifluoroacetic acid (TFA). The hydrolysis rate is extremely rapid since TFA is already quantified in water immediately after preparation of the test solutions. The concentration of TFA is determined as constant 5 hours after dilution in water at 50°C and 25 hours after dilution in water at 25°C.
Any other information on results incl. tables
Table 1: Results of the preliminary test
|
|
TFAiP concentration (µg/mL) |
TFA concentration (µg/mL) (after 4 days ) |
TFA concentration (µg/mL) (after 8 days ) |
Water (25°C) |
408.0 |
- |
72.67 |
|
Water (50°C) |
349.0 |
69.73 |
- |
|
pH 4 (50°C) |
391.4 |
ND |
- |
|
pH 7 (50°C) |
317.2 |
ND |
- |
|
pH 9 (50°C) |
361.8 |
ND |
- |
Applicant's summary and conclusion
- Conclusions:
- The hydrolysis rate of isopropyl trifluoroacetate is extremely rapid since the degradation product trifluoroacetic acid is already quantified in water immediately after preparation of the test solutions. The concentration of TFA is determined as constant 5 hours after dilution in water at 50°C and 25 hours after dilution in water at 25°C.
- Executive summary:
The determination of the hydrolysis of isopropyl trifluoroacetate (TFAiP) was performed according to OECD Test Guideline 111 and GLP.
Since TFAiP is known to be hydrolytically unstable, the half-life times were determined through the detection of the degradation product trifluoroacetic acid (TFA). TFA was quantified by Ion chromatography coupled to a conductimetry detector following external standardisation.
The results of the preliminary tests show that the determination of TFA in buffer solutions (pH 4, 7 and 9) is not possible due to the background noise coming from the components of these buffer solutions. Therefore no additional tests were performed in buffer solutions.
In water TFA is already quantified in water immediately after preparation of the test solutions. The concentration of TFA is determined as constant 5 hours after dilution in water at 50°C and 25 hours after dilution in water at 25°C. Confirmation tests were not required as the hydrolysis rate is extremely rapid (see also Solubility in water report No. R B6195).
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