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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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: estimated data
- Principles of method if other than guideline:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- 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 - Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 24 +- 2 °C
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 210.41 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- biomass
- Conclusions:
- The EC50 value for Desmodesmus subspicatus estimated to be 210.41 using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor. It can be concluded that the Methyl trifluoroacetate(CAS no.431-47-0). is not toxic to the aquatic environment.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substanceMethyl trifluoroacetate(CAS no.431-47-0). EC50 value was estimated to be 210.41 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substanceMethyl trifluoroacetate(CAS no.431-47-0) is likely to be non toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
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 (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and "v" )
and "w" )
and ("x"
and "y" )
)
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 >> 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 >>
Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR Radical
OR Radical >> Generation of reactive oxygen species OR Radical >>
Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitroarenes with Other Active Groups 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 reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> DNA alkylation OR SN2
>> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and
Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters 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 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
SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding
by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR Low reactive OR Low reactive
>> Alicyclic ketones by DPRA Cysteine peptide depletion
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as 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: "p"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "q"
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 >> Acetates by Protein binding by OECD
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
16 - Sulfur S OR Group 17 - Halogens Br by Chemical elements
Domain
logical expression index: "v"
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: "w"
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: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.329
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.08
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance Methyl trifluoroacetate(CAS no.431-47-0). EC50 value was estimated to be 210.41 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance Methyl trifluoroacetate(CAS no.431-47-0) is likely to be non toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 210.41 mg/L
Additional information
Four studies including predicted data from validated tools and experimental data from secondary source
for toxicity to aquatic algae 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 five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance Methyl trifluoroacetate(CAS no.431-47-0). EC50 value was estimated to be 210.41 mg/l for Desmodesmus subspicatus for 72 h 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 on the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 306.67 mg/l for green algae for 96 h duration.
The above predicted results for target assisted by experimental data of read across chemicalButyl lactate(CAS no: 138-22-7)frompeer reviewed journalChemosphere 1998the effect concentration (EC50) of substanceButyl lactate(CAS no: 138-22-7)in test speciesPseudokirchneriella subcapitatawas observed to be 375 mg/l on the basis of Growth Rate effect for 72 hrs exposure period.
Another experimental data of read across chemicalIsopentyl lactate(CAS no: 19329-89-6)frompeer reviewed journalChemosphere 1998,Toxicity to aquatic algae and cyanobacteria test was carried out to study the effects of Isopentyl lactate on Pseudokirchneriella subcapitata under static conditions. Effective concentration to 50% of Pseudokirchneriella subcapitata is 320 mg/L considering decreasing Population growth rate.
Thus based on the effect concentrations which is in the range 210.41 mg/l to 375 mg/l give the conclusion that test substance Methyl trifluoroacetate (CAS no.431-47-0) was likely to be non-toxic to aquatic algae at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.
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