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EC number: 208-797-9 | CAS number: 542-05-2
Acute Toxicity: inhalation
Administrative data
- Endpoint:
- acute 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 3.1: 5.7 mg/L air; Estimation for LC0 for CAS 542-05-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 403 (Acute Inhalation Toxicity)
- GLP compliance:
- no
- Test type:
- standard acute method
Test material
- Reference substance name:
- 3-oxoglutaric acid
- EC Number:
- 208-797-9
- EC Name:
- 3-oxoglutaric acid
- Cas Number:
- 542-05-2
- Molecular formula:
- C5H6O5
- IUPAC Name:
- 3-oxopentanedioic acid
- Details on test material:
- SMILES:C(=O)(O)CC(=O)CC(=O)O
Constituent 1
Test animals
- Species:
- rat
- Strain:
- Wistar
- Sex:
- not specified
Administration / exposure
- Route of administration:
- inhalation: dust
- Type of inhalation exposure:
- nose/head only
- Vehicle:
- not specified
- Duration of exposure:
- 7 h
Results and discussion
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LC0
- Effect level:
- 5.7 mg/L air
- Based on:
- test mat.
- Exp. duration:
- 7 h
- Remarks on result:
- other: Sex details not given
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LC0
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a" and ("b" and ( not "c") ) ) and "d" ) and "e" ) and ("f" and ( not "g") ) ) and ("h" and "i" ) )
Domain logical expression index: "a"
Similarity boundary:Target: C(=O)(O)CC(=O)CC(=O)O
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds by Protein binding by OASIS v1.1
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (with extensions)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as No alert found by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is >= -3.81
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of log Kow which is <= 0.571
Applicant's summary and conclusion
- Interpretation of results:
- practically nontoxic
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The LC0 value of 3-oxoglutaric acid for 7h in Rat (Wistar ) was estimated to be 5.69mg/L air . This value indicates that 3-oxoglutaric acid does not exhibits acute toxicity by the inhalative route.
- Executive summary:
The LC0 value of 3-oxoglutaric acid for 7h in Rat (Wistar ) was estimated to be 5.69mg/L air . This value indicates that 3-oxoglutaric acid does not exhibits acute toxicity by the inhalative route. The LC0 value of 5.69 mg/L indicates that there is no adverse effect on any of the test population and in the absence of any available experimental data, this prediction is considered to be a useful pointer that the chemical 3 -oxoglutaric acid is not expected to exhibit acute toxicity by the inhalation route
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