2,2,2-trifluoroacetamide

Eye irritation

Administrative data

Endpoint:

eye irritation: in vivo

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 MMAS 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

Test animals / tissue source

Species:

rabbit

Strain:

not specified

Test system

Vehicle:

not specified

Controls:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

other: MMAS(modified maximum average score (MMAS))

Basis:

mean

Score:

56.6

Max. score:

56.6

Reversibility:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: MMAS
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" ) )

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 Acyl halide of carboxylic acids OR alpha-haloalkanes OR MA: Direct acylation involving a leaving group OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR N-acylamides OR N-acylsulphonamides 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 Alkyl halides OR beta-Halo ethers OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: SN2 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 Halogenated hydrocarbons (SN2) OR Non-reactive (GSH) by Protein Binding Potency

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.15

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.22

Applicant's summary and conclusion

Interpretation of results:

slightly irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By Modified maximum average score (MMAS) from QSAR eye irritation score of 2,2,2-trifluoroacetamide was estimated as 56.6.

Executive summary:

By Modified maximum average score (MMAS) from QSAR eye irritation score of 2,2,2-trifluoroacetamide was estimated as 56.6. This score indicates that 2,2,2-trifluoroacetamide is slightly irritating to the eye of rabbit.(as the criteria MMAS 25 -59 is slightly irritating).