Ethyl 4,4,4-trifluoroacetoacetate

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

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: Prediction report

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 372-31-6

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: estimated data

Principles of method if other than guideline:

Data is predicted by QSAR toolbox version 2.3

GLP compliance:

no

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

Ethyl 4,4,4-trifluoroacetoacetate

EC Number:

206-750-7

EC Name:

Ethyl 4,4,4-trifluoroacetoacetate

Cas Number:

372-31-6

Molecular formula:

C6H7F3O3

IUPAC Name:

ethyl 4,4,4-trifluoro-3-oxobutanoate

Test material form:

other: liquid

Details on test material:

-Substance Name: ethyl 4,4,4-trifluoroacetoacetate
-Molecular formula : C6H7F3O3
-Substance type: Organic
-physical state-liquid

Method

Species / strain

Species / strain / cell type:

S. typhimurium TA 100

Additional strain / cell type characteristics:

not specified

Metabolic activation:

with

Metabolic activation system:

S9

Results and discussion

Test results

Species / strain:

S. typhimurium TA 100

Metabolic activation:

with

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Vehicle controls validity:

not specified

Untreated negative controls validity:

not specified

Positive controls validity:

not specified

Remarks on result:

other: all strains/cell types tested

Remarks:

Migrated from field 'Test system'.

Any other information on results incl. tables

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR Aldehydes OR alpha,beta - unsaturated functional compounds OR Azo compounds OR Benzyl and allyl halides OR Compounds with halogen atom in an alpha or beta-position to a hetero atom OR Diaminodiphenylmethane OR Epoxides, Aziridines OR Haloalkenes with Geminally Located Electron-Withdrawing Group OR Hydroxylamines OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Internal SN2 reaction with aziridinium and/or cyclic sulfonic ion formation OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Non-enzimatic nitroso radical and/or nitrosonium cation formation OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR N-Nitroso compounds OR Phosphates and Their Derivatives OR Polycyclic Aromatic Hydrocarbons (PAHs) OR Polyhaloalkanes OR Quinone methides OR Quinones OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic halides OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Alpha, beta- unsaturated aldehydes OR Alpha, beta- unsaturated ketones OR Arenes OR Benzylamines-Acylation OR Furans OR Hydroquinones OR MA: Carbenium Ion Formation OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Isocyanates or Isothiocyanates OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: Polarised Alkenes_Michael addition OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Acyalation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Primary aromatic amine OR Quinones by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acetates OR Allyl acetates and related chemicals OR Anhydrides OR MA: Direct Acylation Involving a Leaving group OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 by Protein binding by OECD

Domain logical expression index: "j"

Similarity boundary:Target: C(F)(F)(F)C(=O)CC(=O)OCC
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.467

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.897

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information):
negative with metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 with S9 metabolic activation it was estimated that ethyl 4,4,4-trifluoroacetoacetate does not exhibit positive gene mutation effect.

Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 with S9 metabolic activation it was estimated that ethyl 4,4,4-trifluoroacetoacetate does not exhibit positive gene mutation effect.