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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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite program developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF (v3.01) model
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name (IUPAC): methyl trifluoroacetate
- Name of test material (as cited in study report): methyl trifluoroacetate
- Molecular formula: C3H3F3O2
- Molecular weight: 128.049g/mol
- Smiles notation): C(C(OC)=O)(F)(F)F
- InChl : 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- Substance type: Organic
- Physical state: liquid - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- not specified
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 3.162 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate is 3.162 L / Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.
- Executive summary:
The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate ( CAS No. 431-47-0) is 3.162 L/Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : C(C(=O)(OC))(F)(F)F
CHEM :
MOL FOR: C3 H3 F3 O2
MOL WT : 128.05
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0277 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.11 L/kg wet-wt)
Description of key information
The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate ( CAS No. 431-47-0) is 3.162 L/Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.162 L/kg ww
Additional information
Various predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) was estimated of test chemical methyl 2,2,2-trifluoroacetate(CAS No. 431-47-0). The bioconcentration factor (BCF) of methyl 2,2,2-trifluoroacetate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor over the entire pH scale of the test substance methyl 2,2,2-trifluoroacetate estimated to be 1.41 dimensionless.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017), the biocentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no.431 -47-0) was predicted to be 2.05 dimensionless at pH range 1 -10 at temperature 25 deg. C.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance Methyl trifluoroacetate was estimated to be 2.37dimensionless .
Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no. 431 -47 -0) was estimated to be 2.35 at pH 5.5 and 7.4 at temperature 25 deg. C.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Trifluoroacetic acid (CAS no. 76-05-1), the BCF value for chemical trifluoroacetic acid (CAS no. 76-05-1) was 3 and it is estimated by using log Kow of 0.50 and regression derived equation.
On the basis of above results for target chemicalmethyl 2,2,2-trifluoroacetate(from EPI suite, ACD labs,SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and for its read across substance from authoritative database HSDB, it can be concluded that the BCF value of test substance methyl 2,2,2-trifluoroacetate ranges from 1.41 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4 methyl 2,2,2-trifluoroacetate is not expected to bioaccumulate in the food chain.
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