Registration Dossier

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:
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

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.