2,2,2-trifluoroacetamide

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

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 EC50 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

Guideline:

other:

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

2,2,2-trifluoroacetamide

EC Number:

206-559-9

EC Name:

2,2,2-trifluoroacetamide

Cas Number:

354-38-1

Molecular formula:

C2H2F3NO

IUPAC Name:

2,2,2-trifluoroacetamide

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):

Daphnia magna

Study design

Test type:

not specified

Water media type:

not specified

Total exposure duration:

48 h

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

133.107 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC50
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 ( not "i") ) ) and ("j" and "k" ) )

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 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 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 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: SN2 OR Mechanistic Domain: SNAr 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 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 Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as (N/A) OR Acid moiety OR Aliphatic Amines OR Amides OR Anilines (amino-meta) OR Anilines (Hindered) OR Anilines (Unhindered) OR Benzyl Alcohols OR Benzyl Halides OR Benzyl Nitriles OR Carbamate Esters OR Carbonyl Ureas OR Esters OR Halo Acids OR Halo Alcohols OR Halo Ethers OR Halo Nitriles OR Haloacetamides OR Halopyrdines OR Hydrazines OR Imidazoles OR Imides OR Inorganic Compound OR Melamines OR Neonicotinoids OR Nitriles, Polyaliphatic OR Nitro Alcohols OR Phenol Amines OR Phenols OR Polynitroanilines OR Polynitrobenzenes OR Pyrazoles/Pyrroles OR Pyridine-alpha OR Quinones OR SHOULD NOT BE PROFILED OR Substituted Ureas OR Thiocarbamates, Mono OR Thiophthalimides OR Triazines, Aliphatic OR Triazoles (Non-Fused) OR Vinyl/Allyl Alcohols OR Vinyl/Allyl Ethers OR Vinyl/Allyl Halides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as 1,2-Dihaloalkane OR Alkyl halides OR MA: Episulfonium Ion Formation OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: SN2 by Protein binding by OECD

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Halogenated hydrocarbons (SN2) OR Non-reactive (GSH) by Protein Binding Potency

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.708

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.45

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of 2,2,2-trifluoroacetamide in aquatic invertebrate (Daphnia Magna) in a 48 hr study based on intoxication effect was estimated to be 133.1068 mg/L.

Executive summary:

The effective concentration (EC50) value of 2,2,2-trifluoroacetamide in aquatic invertebrate (Daphnia Magna) in a 48 hr study based on intoxication effect was estimated to be 133.1068 mg/L. Considering only the value from CLP Criteria for aquatic classification of the substance , it is concluded that 2,2,2-trifluoroacetamide does not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna)