2,2,2-trifluoroacetamide

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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 "Skin Sensitisation" 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

Type of study:

Draize test

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

In vivo test system

Test animals

Species:

human

Strain:

not specified

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Vehicle:

unchanged (no vehicle)

Challenge

Vehicle:

unchanged (no vehicle)

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

Negative

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Negative.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode 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" ) )

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 haloarenes OR Acyl halide of carboxylic acids OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR alpha-haloalkanes OR Amide OR Carbamates OR Diarylesters OR Diketones OR Epoxides, Aziridines and Sulfuranes OR Halogenated izothiazolones OR Isothiazolones derivatives OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis 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 sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Nucleophilic vinylic substitution on activated halogens OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael 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 Phosphates OR Sulfonates OR Sulphonyl halides 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 Acetates OR Alkyl halides OR beta-Halo ethers OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: SN2 reaction at a sp2 carbon atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 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 alpha-bromo nitroalkanes (SN2) OR Extremely reactive (GSH) OR Halogenated hydrocarbons (SN2) OR Non-reactive (GSH) by Protein Binding Potency

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.65

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.327

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

According to the quantitative structure activity relationship model prediction, 2,2,2-trifluoroacetamide was predicted as a non - sensitizer to skin.

Executive summary:

According to the quantitative structure activity relationship model prediction, 2,2,2-trifluoroacetamide was predicted as a non - sensitizer to skin.