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EC number: 214-269-9 | CAS number: 1118-84-9
Repeated dose toxicity: inhalation
Administrative data
- Endpoint:
- sub-chronic toxicity: inhalation
- 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: Predicted data
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Effect LOEL" 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
- Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- not specified
Administration / exposure
- Route of administration:
- inhalation
- Type of inhalation exposure:
- not specified
- Vehicle:
- not specified
- Analytical verification of doses or concentrations:
- not specified
Results and discussion
Effect levels
- Dose descriptor:
- other: "Effect LOEL"
- Effect level:
- 710.535 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- not specified
- Basis for effect level:
- other: not specified
- Remarks on result:
- other: not specified
Target system / organ toxicity
- Critical effects observed:
- not specified
- Organ:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "effect LOEL"
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" )
)
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"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic tertiary amines OR
Alkyl phenols OR Alpha, beta- unsaturated esters OR Aromatic nitro OR
Epoxides OR Furans OR Hydroquinones OR Isocyanates OR MA: Direct Acting
Epoxides and related OR MA: Direct Acting Schiff Base Formers OR MA:
Iminium Ion Formation OR MA: Isocyanates and Isothiocyanates OR MA:
Nitrenium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic
Ring Systems OR MA: P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR MA: Polarised Alkenes_Michael addition OR
Mechanistic Domain: Acyalation OR Mechanistic Domain: Michael addition
OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR
Mechanistic Domain: SN2 OR Mono aldehydes by DNA binding by OECD
Domain
logical expression index: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as 3-Alken-2-ones (MA) OR Alkyl
2-alkenoates (MA) OR alpha-bromo and chloro alkyl/aryl ketones (SN2) OR
Extremely reactive (GSH) OR Highly reactive (GSH) OR Miscellaneous
alpha-halogenated ketones (SN2) OR Moderately reactive (GSH) OR
Substituted 1-Alken-3-ones (MA) by Protein Binding Potency
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.483
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.874
Applicant's summary and conclusion
- Conclusions:
- The repeated dose toxicity LOEL (Lowest observed effect level) of allyl acetoacetate in rat was observed at a dose concentration of 710.5355 mg/kg bw/day by the inhalative route.This indicates that allyl acetoacetate shall not exhibit toxic effect to rat by the inhalative route below the above mentioned dose.
- Executive summary:
The repeated dose toxicity LOEL (Lowest observed effect level) of allyl acetoacetate in rat was observed at a dose concentration of 710.5355 mg/kg bw/day by the inhalative route.This indicates that allyl acetoacetate shall not exhibit toxic effect to rat by the inhalative route below the above mentioned dose.
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