Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 214-269-9 | CAS number: 1118-84-9
Eye irritation
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:
- 2 012
- 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:
- Prediction is done using QSAR Toolbox version 2.3.
- GLP compliance:
- no
Test material
- Reference substance name:
- Allyl acetoacetate
- EC Number:
- 214-269-9
- EC Name:
- Allyl acetoacetate
- Cas Number:
- 1118-84-9
- Molecular formula:
- C7H10O3
- IUPAC Name:
- allyl acetoacetate
- Details on test material:
- - Name of the test material : Allyl acetoacetate
- Molecular formula : C7H10O3
- Molecular weight : 142.16
- Physical state: Liquid
- Substance type : Organic
Constituent 1
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.
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