Ethyl 4,4,4-trifluoroacetoacetate

Skin irritation / corrosion

Administrative data

Endpoint:

skin 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 "Primary Irritation Index" 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: other guideline:;OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

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

Species:

rabbit

Strain:

not specified

Test system

Type of coverage:

occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.42

Reversibility:

no data

Remarks on result:

other: slightly irritating

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
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 ("g" and "h" ) )

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 Anhydrides OR MA: Direct Acylation Involving a Leaving group 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"

Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic halogens (Genotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.088

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.57

Applicant's summary and conclusion

Interpretation of results:

Category 2 (irritant)

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of ethyl 4,4,4-trifluoroacetoacetate estimated as 1.42.Based on this score it is indicated that ethyl 4,4,4-trifluoroacetoacetate is slightly irritating to the skin of rabbit.

Executive summary:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of ethyl 4,4,4-trifluoroacetoacetate estimated as 1.42. Based on this score it is indicated that ethyl 4,4,4-trifluoroacetoacetateis slightly irritating to the skin of rabbit and thus will be considered for skin irritation in category 2 as per the C&L regulation.