5-nitrovanillin

Endpoint summary

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

Reference

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'.

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

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

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