Ethyl 4,4,4-trifluoroacetoacetate

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: Prediction report

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for MMAS 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

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

Test animals / tissue source

Species:

rabbit

Strain:

not specified

Test system

Vehicle:

not specified

Duration of treatment / exposure:

1-3 days

Results and discussion

In vivo

Results

Irritation parameter:

other: MMAS(MODIFIED MAXIMUM AVERAGE DRAIZE TEST SCORE)

Basis:

mean

Score:

15.7

Max. score:

15.7

Reversibility:

not specified

Remarks on result:

other: Not irritating to eyes

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 ("e" and "f" ) )

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 Protein binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Allyl acetates and related chemicals OR Epoxides OR MA: Epoxides and Related Chemicals OR MA: Polarised Alkenes OR MA: SN2 reaction at a sulphur atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - esters OR Thiols by Protein binding by OECD

Domain logical expression index: "d"

Similarity boundary:Target: C(F)(F)(F)C(=O)CC(=O)OCC
Threshold=30%,
Dice(Atom pairs)

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.477

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.74

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of ethyl 4,4,4-trifluoroacetoacetate was estimated as 15.7.Based on this score ethyl 4,4,4-trifluoroacetoacetate was found to be not irritating to the eye of rabbit.

Executive summary:

The modified maximum average score (MMAS) from QSAR eye irritation score ofethyl 4,4,4-trifluoroacetoacetatewas estimated as 15.7. This score indicates that ethyl 4,4,4-trifluoroacetoacetate is not irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).