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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 version.3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of test material: Methyl trifluoroacetate
Molecular formula: C3H3F3O2
Molecular weight: 128.05 g/mol
-Smiles notation : COC(=O)C(F)(F)F
- InChl (if other than submission substance): InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- Substance type: Organic
-Physical Appearance: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 312.41 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Conclusions:
- EC50 value for Daphnia Magna estmated to be 312.41 mg/l .Based on this value it can be concluded that the Methyl trifluoroacetate is considered to non toxic to the aquatic invertebrates as per the criteria mentioned in CLP regulation.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity to aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS: 431 -47 -0). EC50 value was estimated 312.41 mg/kg bw for Daphnia Magna.
Based on this value it can be concluded that the Methyl trifluoroacetate is considered to non toxic to the aquatic invertebrates as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and "o" )
)
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 Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Acrylates OR
Aliphatic Amines OR Amides OR Carbonyl Ureas OR Halo Ester OR Hydrazines
OR Not Related to an Existing ECOSAR Class OR Pyrazoles/Pyrroles OR
Sulfonyl Ureas OR Thiocyanates OR Thiophenes OR Triazines, Aromatic OR
Triazoles (Non-Fused) OR Vinyl/Allyl Esters OR Vinyl/Allyl Ethers by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
17 - Halogens Cl by Chemical elements
Domain
logical expression index: "m"
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: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.229
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.29
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS no.431-47-0). Effect concentration i.e EC50 value was estimated to be 274.62 mg/l for Daphnia magna for 48 hrs duration.
Based on the effect value, Methyl trifluoroacetate (CAS no.431-47-0) was likely to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 312.41 mg/L
Additional information
Four studies including predicted data from validated tools and experimental data from peer reviewed journal and authorative database for short term aquatic invertebrate’s endpoint of test chemical Methyl trifluoroacetate (CAS no.431-47-0) with relevant read across which is close to target
using log Kow as primary descriptor were summarised as follows:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS no.431-47-0). Effect concentration i.e EC50 value was estimated to be 274.62 mg/l for Daphnia magna for 48 hrs duration.
Similar prediction by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program suggest the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 653 mg/L for fish for 96 hr.
Short-term toxicity test was carried out to study the effects Isopentyl lactate on aquatic invertebrates under static condition. Effective concentration at which the organisms found to be immobile was measured.Effective concentration to 50% of Daphnia magna for Isopentyl lactate is 320 mg/L. On the basis of which it can be concluded that the Isopentyl lactate is not toxic to aquatic invertebrates. And can be considered to be “not classified” under CLP regulation
Another read across Isopentyl lactate(CAS no. 19329-89-6) the experimental result from peer reviewed journalChemosphere1998 which suggest the Short-term toxicity test was carried out to study the effects Butyl lactate on aquatic invertebrates under static condition. Effective concentration at which the organisms found to be immobile was measured.Effective concentration to 50% of Daphnia magna for Isopentyl lactate is 193 mg/L.
Thus based on the all available effect concentrations which is in the range of 193 mg/l to 653 mg/l for target and read across chemicals which come to the conclusion that test substance Methyl trifluoroacetate (CAS no.431-47-0) was likely to be non-toxic to aquatic invertebrates as it not exceed the classification criteria, hence it can be considered to be not classified as per the CLP regulation.
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