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EC number: 206-559-9 | CAS number: 354-38-1
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- 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 LD50 read across evaluation for 354-38-1
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- 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:
- no
- Test type:
- standard acute method
Test material
- 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
Constituent 1
Test animals
- Species:
- rat
- Strain:
- Brown Norway
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
- Vehicle:
- unchanged (no vehicle)
- Control animals:
- not specified
Results and discussion
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 469.132 mg/kg bw
- Based on:
- test mat.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
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 ("e" and "f" ) )
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 alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR Amide OR Epoxides, Aziridines and Sulfuranes OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR N-acylamides OR Phosphates OR Phosphonates OR Phosphonyl halides OR Thiophosphates by Protein binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is >= -2.72
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.33
Applicant's summary and conclusion
- Interpretation of results:
- Toxicity Category IV
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The acute oral median lethal dose (LD50) of 2,2,2-trifluoroacetamide in rat (Rattus norvegicus) was found to be 469.1316 mg/kg of body weight. Acute toxicity of 2,2,2-trifluoroacetamide to rat by the oral route indicates that the substance shall exhibit acute toxicity in category IV by the oral route.
- Executive summary:
The acute oral median lethal dose (LD50) of 2,2,2-trifluoroacetamide in rat (Rattus norvegicus) was found to be 469.1316 mg/kg of body weight. Acute toxicity of 2,2,2-trifluoroacetamide to rat by the oral route indicates that the substance shall exhibit acute toxicity in category IV by the oral route.
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