Registration Dossier

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:
other: Estimated data
Principles of method if other than guideline:
Data is predicted by QSAR toolbox version 2.3
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
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).