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EC number: 229-633-2 | CAS number: 6635-20-7
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- Endpoint summary
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- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
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- Toxicological Summary
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- Acute Toxicity
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- Genetic toxicity
- Carcinogenicity
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Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
The prediction results of QSAR revealed negative genetic toxicity in S. typhimurium (TA 1535) with metabolic activation, in S. typhimurium (TA 1537) without metabolic activation and in Chinese hamster Lung (CHL) without metabolic activation
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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
- Qualifier:
- according to guideline
- Guideline:
- other:
- Principles of method if other than guideline:
- The data is predicted by QSAR Toolbox version 2.3
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
- Species / strain / cell type:
- S. typhimurium TA 1535
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
- Species / strain:
- S. typhimurium TA 1535
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
- Conclusions:
- Interpretation of results (migrated information):
negative with metabolic activation
The results of the genetic toxicity in S. typhimurium (TA 1535) with metabolic activation; as predicted by the QSAR model gave negative genetic toxicity result - Executive summary:
The results of the genetic toxicity in S. typhimurium (TA 1535) with metabolic activation; as predicted by the QSAR model gave negative genetic toxicity result
Reference
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and ("m" and ( not "n") ) ) and "o" ) and ("p" and "q" ) )
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"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as (N/A) by OECD HPV Chemical Categories
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Aryl substituted peroxy esters OR Cresols OR Dialkyl peroxides OR Hydroperoxides OR m,p - Cresols OR Maleic anhydride and acid OR Malonates OR Multifunctional acrylates OR Multifunctional methacrylates OR Naphthalene sulfonic acids, condensates OR Primary amines OR Propylene glycol ethers OR Secondary amines OR Toluene diisocyanates by OECD HPV Chemical Categories
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Anion OR Dissociating chemical OR Mixture by Substance Type
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Aldehydes (Acute toxicity) AND Phenols (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as (N/A) OR Acid Chlorides OR Acrylamides OR Acrylates/Methacrylates (Acute toxicity) OR Aliphatic Amines OR Anhydrides, Carboxylic acid OR Anilines (Acute toxicity) OR beta-Naphthylamines, Sulfonated OR Boron Compounds OR Epoxides OR Esters (Acute toxicity) OR Ethylene Glycol Ethers OR Hydrazines and Related Compounds OR Imides (Acute toxicity) OR Neutral Organics OR Polynitroaromatics (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Aromatic nitro AND Hydroquinones AND MA: Nitrenium Ion Formation AND MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Mechanistic Domain: Michael addition AND Mechanistic Domain: SN1 by DNA binding by OECD
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Alkyl phenols OR Allyl benzenes OR Alpha, beta- unsaturated ketones OR Aromatic nitroso OR MA: Carbenium Ion Formation OR MA: Polarised Alkenes_Michael addition OR MA: Quinones and Quinone-type Chemicals OR Methylenedioxyphenyl OR No alert found OR Quinones OR Tertiary aromatic amine by DNA binding by OECD
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Nitro-aromatic (Genotox) AND Simple aldehyde (Genotox) AND Structural alert for genotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Metals, oxidative stress (Nongenotox) OR No alerts for carcinogenic activity OR Quinones (Genotox) OR Structural alerts for both genotoxic and nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Group 17 - Halogens F,Cl,Br,I,At OR Group 17 - Halogens I by Chemical elements
Domain logical expression index: "o"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.05
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.53
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Additional information from genetic toxicity in vitro:
Based on studies were reviewed for genetic toxicity with Klimish rating 2 for the target as well as the read across substances for CAS: 6635-20-7 considering weight of evidence approach.
The summary of the results are presented below-
Sr.No |
Endpoint |
Interpretation of Results |
Species/Strain |
Sources |
1 |
In vitro Genetic toxicity |
Negative with metabolic activation |
S. typhimurium TA 1535 |
Predicted data from QSAR for CAS:6635-20-7 |
2 |
In vitro Genetic toxicity |
Negative without metabolic activation |
S. typhimurium TA 1537 |
Predicted data from QSAR for CAS: 6635-20-7 |
3 |
Chromosome Abberation |
Negative with and without metabolic activation |
Chinese hamster Lung (CHL) |
Data from publication for RA CAS: 6635-20-7 |
4 |
In vitro Genetic toxicity |
Negative without metabolic activation |
S. typhimurium :TA102 andTA104 |
Publication data for RA CAS: 121-33-5 |
5 |
In vitro Genetic toxicity |
Negative without metabolic activation |
S. typhimurium :TA 1535, TA 98 and TA 100 |
Publication data for RA CAS: 121-33-5 |
Based on the results summarized in the above table for target substance 5-nitrovanillin, it can be concluded that the substance is non-genotoxic. Thus 5-nitrovanillin is considered to be non-mutagenic as the per the CLP regulation.
Justification for selection of genetic toxicity endpoint
The results of the genetic toxicity in S. typhimurium (TA 1535) with metabolic activation; as predicted by the QSAR model gave negative genetic toxicity result
Justification for classification or non-classification
Based upon the predicted results, it is concluded that 5 -nitrovanillin is not likely to be classified as a genetic toxicant. This classification is in agreement with the majority classification as mentioned in the CLP inventory
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