Ethyl 4,4,4-trifluoroacetoacetate

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: Prediction report

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" 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 study:

Draize test

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

In vivo test system

Test animals

Species:

human

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Route:

other: unspecified

Vehicle:

unchanged (no vehicle)

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

not sensitizing

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: not sensitizing.

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 "e" ) )

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 Acetates OR Allyl acetates and related chemicals OR Epoxides OR MA: Direct Acylation Involving a Leaving group OR MA: Epoxides and Related Chemicals OR MA: Polarised Alkenes OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.0871

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.734

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, ethyl 4,4,4-trifluoroacetoacetate was predicted as not sensitizing to human skin.

Executive summary:

According to the quantitative structure activity relationship model prediction,ethyl 4,4,4-trifluoroacetoacetate was predicted to be non sensitizing to human skin and thus will not be considered for classification.