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EC number: 229-633-2 | CAS number: 6635-20-7
Repeated dose toxicity: inhalation
Administrative data
- Endpoint:
- short-term repeated dose toxicity: inhalation
- 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 "Effect LOEL" read across evaluation for 6635-20-7
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- 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:
- The data is predicted by QSAR Toolbox version 2.3
- GLP compliance:
- no
Test material
- Reference substance name:
- 5-nitrovanillin
- EC Number:
- 229-633-2
- EC Name:
- 5-nitrovanillin
- Cas Number:
- 6635-20-7
- Molecular formula:
- C8H7NO5
- IUPAC Name:
- 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
- Details on test material:
- SMILES:c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Constituent 1
Test animals
- Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
Administration / exposure
- Route of administration:
- inhalation
- Type of inhalation exposure:
- not specified
- Vehicle:
- not specified
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- 28 days
- Frequency of treatment:
- 5 days
- No. of animals per sex per dose:
- 10
Results and discussion
Effect levels
- Dose descriptor:
- other: "Effect LOEL"
- Effect level:
- 373.109 other: mg/kg/day
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: Changed in enzyme activity
Target system / organ toxicity
- Critical effects observed:
- 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" and "h" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as (N/A) by OECD HPV Chemical Categories
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Propylene glycol ethers by OECD HPV Chemical Categories
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as alpha,beta-carbonyl compounds with polarized double bonds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Thiophosphates by Protein binding by OASIS
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.515
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.17
Applicant's summary and conclusion
- Conclusions:
- The repeated dose toxicity (by the inhalation route) as predicted by QSAR for Wistar Rat in a sub-acute study of 28 days gave an effect LOEL of 373.1086 mg/kg/day based upon changes in the enzyme activity. Thus, it can be concluded that 5-nitrovanillin is unlikely to exhibit repeated dose inhalation toxicity below the dose mentioned in the end point
- Executive summary:
The repeated dose toxicity (by the inhalation route) as predicted by QSAR for Wistar Rat in a sub-acute study of 28 days gave an effect LOEL of 373.1086 mg/kg/day based upon changes in the enzyme activity
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