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EC number: 207-074-5 | CAS number: 431-47-0
- 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
Endpoint summary
Administrative data
Description of key information
LD50 was estimated to be 4223.56mg/kg bw when male and female Sprague-Dawley rats were exposed with methyl trifluoroacetate (431-47-0) orally.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- yes
- Specific details on test material used for the study:
- - Name of the test chemical: methyl trifluoroacetate
- Molecular formula: C3H3F3O2
- Molecular weight: 128.05 g/mol
- Smiles notation: O=C(OC)C(F)(F)F
- InChl: 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 4223.56 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 223.56 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- 50% mortality was observed
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Remarks:
- Migrated information
- Conclusions:
- LD50 was estimated to be 4223.56mg/kg bw when male and female Sprague-Dawley rats were exposed with methyl trifluoroacetate (431-47-0) orally
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimatedmethyl trifluoroacetate (431-47-0).The LD50 was estimated to be 4223.56mg/kg bw when male and female Sprague-Dawley rats were exposed with methyl trifluoroacetate (431-47-0)orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and "v" )
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as PFOA by OECD HPV Chemical
Categories
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl halide AND Carboxylic acid
ester by Organic Functional groups
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkyl halide AND Carboxylic acid
ester AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [C] AND
Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon
[-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic
attach [-C(=O)O] AND Fluorine, aliphatic attach [-F] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds >> alpha,
beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >>
Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >>
Schiff base formation by aldehyde formed after metabolic activation OR
AN2 >> Schiff base formation by aldehyde formed after metabolic
activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base
formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >>
Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation for
aldehydes >> Haloalkane Derivatives with Labile Halogen OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Generation of ROS by glutathione depletion
(indirect) OR Radical >> Generation of ROS by glutathione depletion
(indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR
SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates
and Sulfates OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >>
Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> DNA alkylation OR SN2 >>
DNA alkylation >> Alkylphosphates, Alkylthiophosphates and
Alkylphosphonates OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR
SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at an
activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at
sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS
v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation
OR Michael addition OR Michael addition >> P450 Mediated Activation of
Heterocyclic Ring Systems OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems >> Thiophenes-Michael addition
OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >>
Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Schiff
base formers OR Schiff base formers >> Direct Acting Schiff Base Formers
OR Schiff base formers >> Direct Acting Schiff Base Formers >> Mono
aldehydes OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation
OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium
Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Primary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN2 OR SN2 >> P450 Mediated
Epoxidation OR SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 by DNA
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Strong binder, OH group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Anhydrides (sulphur analogues of
anhydrides) OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >>
Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> alpha-Activated haloalkanes OR SN2
>> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters by Protein binding
by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines OR Halo Ester
OR Surfactants-Nonionic OR Vinyl/Allyl Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alpha-hydroxy and alkoxyacetic
acid derivatives (22b) OR Di-carboxylic acid derivatives (adipates)
(22d) OR Known precedent reproductive and developmental toxic potential
by DART scheme v.1.0
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O AND Group 17 - Halogens F AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
16 - Sulfur S by Chemical elements
Domain
logical expression index: "u"
Similarity
boundary:Target:
COC(=O)C(F)(F)F
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Similarity
boundary:Target:
COC(=O)C(F)(F)F
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkyl fluoride AND Alkyl halide
AND Carbonic acid derivative AND Carboxylic acid derivative AND
Carboxylic acid ester AND Halogen derivative by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Alcohol OR Dialkylether OR Ether
OR Hydroxy compound OR Primary alcohol by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.399
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.69
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 223.56 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity
In different studies,methyl trifluoroacetate (431-47-0) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for methyl trifluoroacetate (431-47-0)The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated methyl trifluoroacetate (431-47-0).The LD50 was estimated to be 4223.56mg/kg bw when male and female Sprague-Dawley rats were exposed with methyl trifluoroacetate (431-47-0)orally.
In another prediction done by SSS (2017) using the Danish QSAR with log kow as the primary descriptor, the acute oral toxicity was estimated for methyl trifluoroacetate (431-47-0). The LD50 was estimated to be 5200 mg/kg bw in rats (Reliability index: 0.69) exposed with methyl trifluoroacetate
In another experimental study given byU.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substance methyl 2,2,3,3,3-pentafluoropropanoate (378-75-6).Acute oral toxicity study was done in mouse using methyl 2,2,3,3,3-pentafluoropropanoate (378-75-6).50% mortality was observed at dose 7000mg/kg bw .HenceLD50 was considered to be7000mg/kgbody weight. When mouse was treated with methyl 2,2,3,3,3-pentafluoropropanoate (378-75-6)orally.
Also it is further supported by experimental study given byU.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substanceDiethyl oxalate (95-92-1).In acute oral toxicity study,
rats were treated with Diethyl oxalate (95-92-1). 50% mortality was observed at dose 2000mg/kg bw. Behavioural signs like antipsychotic, somnolence (general depressed activity) were observed in treated rat. HenceLD50 was considered to be2000mg/kg body weight.When rats was treated with Diethyl oxalate (95-92-1) orally.
Thus, based on the above studies and predictions on methyl trifluoroacetate (431-47-0) and its read across substances, it can be concluded that LD50 value is 4223.56 mg/kg bw. Thus,comparing this value with the criteria of CLP methyl trifluoroacetate (431-47-0) can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Thus, based on the above studies and predictions on methyl trifluoroacetate (431-47-0) and its read across substances, it can be concluded that LD50 value is 4223.56 mg/kg bw. Thus,comparing this value with the criteria of CLP methyl trifluoroacetate (431-47-0) can be “Not classified” for acute oral toxicity.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.