2,2,2-trifluoroacetamide

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:

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:

no

Test type:

standard acute method

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

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.