Registration Dossier

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:
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

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

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 group
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.