Registration Dossier

Administrative data

Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for LC50 read across evaluation for 354-38-1
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other:
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3.
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material : 2,2,2-trifluoroacetamide
- Molecular formula : C2H2F3NO
- Substance type: Organic
- Physical state: Solid
SMILES:C(F)(F)(F)C(N)=O

Sampling and analysis

Analytical monitoring:
not specified

Test solutions

Vehicle:
not specified

Test organisms

Test organisms (species):
other: Pimephales promelas;Lepomis macrochirus;Oncorhynchus mykiss

Study design

Test type:
not specified
Water media type:
not specified
Total exposure duration:
96 h

Results and discussion

Effect concentrations
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
153.909 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mortality

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and "i" ) and "j" ) and "k" ) and "l" ) and ("m" and "n" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Activated alkyl esters OR Activated alkyl or aryl esters OR Activated haloarenes OR Acyl halide of carboxylic acids OR Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR alpha-haloalkanes OR Amide OR Azalactones OR Carbamates OR Cyanoalkenes OR Diketones OR Epoxides, Aziridines and Sulfuranes OR Halogenated izothiazolones OR Isothiazolones derivatives OR Ketones OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR MA: Nucleophilic substitution at Nitrogen atom OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Nucleophilic vinylic substitution on activated halogens OR MA: Pyrazolones and pyrazolidinones derivatives OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN Vinyl OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mercury halides OR N-acylamides OR N-acylated heteroaromatic amines OR N-acylsulphonamides OR N-halogenated diketones or sulfoxides/sulfones OR Nitroalkenes OR Phosphates OR Phosphonates OR Pyrazolones and pyrazolidinones OR Sulfates OR Sulphonyl halides OR Thiols and disulfide compounds OR Thiophosphates OR Vinyl sulfonyl compounds by Protein binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as 1,2-Dihaloalkane OR Acetates OR Activated halo-benzenes OR Activated halo-pyridines OR Alkyl halides OR beta-Halo ethers OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Episulfonium Ion Formation OR MA: SN2 reaction at a sp2 carbon atom OR MA: SN2 reaction at sp3 carbon atom OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mono-carbonyls OR Polarised alkenes with a halogen leaving group by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as 2-Fluoroacetamides (SN2) OR Activated 2-bromoamides (SN2) OR alpha-bromo nitroalkanes (SN2) OR alpha-chloro toluenes (SN2) OR Benzoquinones (MA) OR Extremely reactive (GSH) OR Halogenated five membered heterocycles (SN2) OR Halogenated hydrocarbons (SN2) OR Highly reactive (GSH) OR Miscellaneous Alkyl 2-halo alkenoates (SN2) OR Moderately reactive (GSH) OR Naphthoquinones (MA) OR Non-reactive (GSH) OR Slightly reactive (GSH) OR Substituted 1-Alken-3-ones (MA) OR Substituted haloacetamides (SN2) OR Substituted haloacetonitriles (SN2) OR Vinyl bromides (SN2) by Protein Binding Potency

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "l"

Similarity boundary:Target: C(F)(F)(F)C(N)=O
Threshold=10%,
Dice(Atom pairs)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.569

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.42

Applicant's summary and conclusion

Conclusions:
Short term toxicity (96 h) value of 2,2,2-trifluoroacetamide to Pimephales promelas;Lepomis macrochirus;Oncorhynchus mykiss is estimated to be to be LC50: 153.9086 mg/L.
Executive summary:
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Short term toxicity (96 h) value of 2,2,2-trifluoroacetamide to Pimephales promelas;Lepomis macrochirus;Oncorhynchus mykiss is estimated to be to be LC50: 153.9086 mg/L. The value indicated that the substance is non toxic to fish environment.