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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 1118-84-9
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:
Prediction is done using QSAR Toolbox version 2.3.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of the test material : Allyl acetoacetate
- Molecular formula : C7H10O3
- Molecular weight : 142.16
- Physical state: Liquid
- Substance type : Organic

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified
Controls:
not specified
Duration of treatment / exposure:
1 - 3 days

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS(modified maximum average score (MMAS)
Basis:
mean
Score:
15.7
Reversibility:
not specified
Remarks on result:
other: non irritant

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 ("c" and ( not "d") ) ) and ("e" and ( not "f") ) ) and "g" ) and ("h" and "i" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acrylates (MA) OR Alkyl 2-alkenoates (MA) OR Highly reactive (GSH) OR Methacrylates (MA) OR Moderately reactive (GSH) OR Slightly reactive (GSH) by Protein Binding Potency

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.126

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.775

Applicant's summary and conclusion

Interpretation of results:
not irritating
Remarks:
Migrated information Score = 15.7 Criteria used for interpretation of results: EU
Conclusions:
By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of allyl acetoacetate was estimated as 15.7. Based on this score allyl acetoacetate was found to be non irritating to the eye of rabbit.
Executive summary:

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of allyl acetoacetate was estimated as 15.7. Based on this score allyl acetoacetate was found to be non irritating to the eye of rabbit.