3,5-dinitrosalicylic acid

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Data source

Reference

Title:

14.02.2017 16:56 [R]: Negative; Estimation for Gene mutation for CAS 609-99-4

Year:

2017

Bibliographic source:

OECD QSAR Toolbox v.3.4

Materials and methods

Test guideline

Guideline:

OECD Guideline 471 (Bacterial Reverse Mutation Assay)

GLP compliance:

not specified

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

3,5-dinitrosalicylic acid

EC Number:

210-204-3

EC Name:

3,5-dinitrosalicylic acid

Cas Number:

609-99-4

Molecular formula:

C7H4N2O7

IUPAC Name:

3,5-dinitrosalicylic acid

Details on test material:

SMILES:Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O

Results and discussion

Test results

Key result

Species / strain:

other: QSAR

Metabolic activation:

not applicable

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Vehicle controls validity:

not applicable

Untreated negative controls validity:

not applicable

Positive controls validity:

not applicable

Additional information on results:

TEST-SPECIFIC CONFOUNDING FACTORS
- Effects of pH: NDA
- Effects of osmolality: NDA
- Evaporation from medium: NDA
- Water solubility: NDA
- Precipitation: No precipitation observed
- Other confounding effects: NDA

RANGE-FINDING/SCREENING STUDIES:
The te

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes 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 ("f" and ( not "g") )  )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Nitro-aromatic by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Hydroxy compound AND Nitro compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 1,2-diol OR 1,2-diphenol OR Acyl chloride OR Acyl halide OR Alcohol OR Aldehyde OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkylarylether OR Alpha-aminoacid OR Amine OR Anion OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Aryl iodide OR Arylthiol OR Azide OR Azo compound OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbonyl compound OR Carboxylic acid amide OR Carboxylic acid ester OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid tert. amide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Diazonium salt OR Disulfide OR Enamine OR Enolether OR Ether OR Halogen derivative OR Hemiaminal OR Heterocyclic compound OR Hydrazine derivative OR Hydroxylamine OR Imine OR Isocyanate OR Isothiocyanate OR Ketone OR Lactam OR Lactone OR Nitrile OR Nitroso compound OR No functional group found OR N-oxide OR Phosphonic acid derivative OR Phosphonic acid ester OR Phosphoric acid amide OR Phosphoric acid derivative OR Phosphoric acid ester OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Sulfenic acid derivative OR Sulfone OR Sulfonic acid derivative OR Sulfonic acid ester OR Sulfonyl halide OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary mixed amine OR Thiocyanate OR Thioether OR Thiol OR Thiophosphoric acid derivative OR Thiophosphoric acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "d"

Similarity boundary:Target: Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "e"

Similarity boundary:Target: Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids AND Radical >> Radical mechanism via ROS formation (indirect) >> Polynitroarenes AND SN1 AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Polynitroarenes by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Nitroaromatics OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN2 OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.18

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.72

Applicant's summary and conclusion

Conclusions:

Based on the analysis using OECD Toolbox, the substance is considered as non-mutagenic.