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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

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
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

Constituent 1
Chemical structure
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

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.