Diiodohydroxyquinoline

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that diiodohydroxyquinoline was non mutagenic. Based on the prediction for in-vitro mammalian chromosome aberration test on Chinese hamster Lung (CHL) without S9 metabolic activation it was estimated that diiodohydroxyquinoline does not exhibit positive chromosomal effect.

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: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Type of assay:

bacterial reverse mutation assay

Species / strain / cell type:

S. typhimurium TA 100

Metabolic activation:

without

Metabolic activation system:

S9

Species / strain:

S. typhimurium TA 100

Metabolic activation:

without

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 ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and "h" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(I)c(O)c2c(c(I)c1)cccn2
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 OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR Acyl halides OR Aldehydes OR alpha - Diketone derivatives OR alpha, beta unsaturated aldehydes OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Azo compounds OR Benzyl and allyl halides OR C-Nitroso compounds OR Epoxides, Aziridines OR Haloalkanes with electron-withdrawing group at beta-position OR Haloalkenes with Geminally Located Electron-Withdrawing Group OR Hydrazines OR Hydroxylamines OR Isocyanates OR Isothiocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: alpha, beta-unsaturated carbonyl compounds OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Glutathione indused nitrenium ion OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Multi step Schiff base formation OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Non-enzimatic nitroso radical and/or nitrosonium cation formation OR MA: Nucleophilic addition reaction via cycloisomerization OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: ProMichael Electrophiles activated by oxidation OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR N-Nitroso compounds OR N-Substituted p-phenylenediamines OR o- and p-Aminophenols and p-Phenylenediamines OR Organic peroxides OR Organic Sulfonyl Halides OR Polyhaloalkanes OR Quinoneimine Derivatives OR Quinones OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Arene AND Aryl halide AND Heterocyclic fragment AND Phenol AND Pyridine(substituted) by Organic functional groups

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetoxy OR Acid anhydride OR Acrylamide OR Acyloin OR Alcohol OR Aldehyde OR Aldoxime OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkyl halide OR Alkyne OR Allyl OR Amidine OR Ammmonium quaternary (salt) OR Anilines OR Anilines(meta) OR Anilines(ortho) OR Azanide anion (salt) OR Benzodioxoles OR Benzyl OR Biphenyl OR Carbamate OR Carboxamide OR Carboxylic acid OR Carboxylic acid ester OR Conjugated hydrocarbon OR Cyanohydrin OR Cycloalkane OR Cycloalkene OR Diazonium OR Enol OR Epoxide OR Ether OR Ether (cyclic) OR Formylamino OR Furans OR Fused polycyclic aromatic OR Haloacetamides OR Hydrazide OR Hydrazine OR Hydrazo OR Hydrazone OR Hydroxamic acid OR Imidazoles OR Imide OR Imine OR Isothiazolones OR Ketone OR Ketoxime OR Lactam OR Lactone OR Methyl OR Methylene OR N-Hydroxylamine OR Nitrile OR N-Oxide OR Pyrazole/Pyrrole OR Quinones/Hydroquinones OR Sulfenyl amide OR Sulfide OR Sulfonamide OR Sulfonic acid OR Thioamide OR Thiocarbamate OR Thiocarboxylic acid ester OR Vinyl/allyl aldehydes by Organic functional groups

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.32

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.05

Conclusions:

Interpretation of results (migrated information):
negative without metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that diiodohydroxyquinoline was non mutagenic.

Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that diiodohydroxyquinoline was non mutagenic.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (negative)

Additional information

Additional information from genetic toxicity in vitro:

Justification for selection of genetic toxicity endpoint

Model considered reliable by OECD