5-nitrosalicylic acid

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

Estimation for Gene mutation for CAS 96-97-9

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1.0

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.1.0

GLP compliance:

no

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

5-nitrosalicylic acid

EC Number:

202-548-8

EC Name:

5-nitrosalicylic acid

Cas Number:

96-97-9

Molecular formula:

C7H5NO5

IUPAC Name:

5-nitrosalicylic acid

Details on test material:

- Name of test material (as cited in study report): 5-nitrosalicylic acid
- Substance type: Organic
- Physical state: solid

Method

Species / strain

Species / strain / cell type:

S. typhimurium TA 97

Additional strain / cell type characteristics:

not specified

Metabolic activation:

without

Metabolic activation system:

S9

Results and discussion

Test results

Species / strain:

S. typhimurium TA 97

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'.

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 ("g" and "h" )  )

Domain logical expression index: "a"

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: "b"

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: "c"

Referential boundary: The target chemical should be classified as Group 15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "e"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=10%,
Dice(Atom centered fragments)

Domain logical expression index: "f"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=40%,
Dice(Atom centered fragments)

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.24

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.69

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information):
negative

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 97 without S9 metabolic activation it was estimated that 5-nitrosalicylic acid does not exhibit positive gene mutation effect.

Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 97 without S9 metabolic activation it was estimated that 5-nitrosalicylic acid does not exhibit positive gene mutation effect.