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Toxicological information

Genetic toxicity: in vitro

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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:
R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 85-73-4
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to
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

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: Amorphous
Details on test material:
- Name of test material : phthalylsulfathiazole
- Molecular formula : C17H13N3O5S2
- Substance type: Organic
- Physical state: Solid

Method

Species / strain
Species / strain:
S. typhimurium TA 100
Additional strain characteristics:
not specified
Metabolic activation:
without
Metabolic activation system:
S9

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
without
Genotoxicity:
negative
Cytotoxicity:
not specified
Vehicle controls valid:
not specified
Negative controls valid:
not specified
Positive controls valid:
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: 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 "f" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR alpha,beta - unsaturated functional compounds OR Azo compounds OR Epoxides, Aziridines OR MA: Michael addition on conjugated systems with electron withdrawing group 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: 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: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Nitro compounds OR Quinoneimine Derivatives OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.51

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.27

Applicant's summary and conclusion

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

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that phthalylsulfathiazole exhibit negative gene mutation effect.
Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that phthalylsulfathiazole exhibit negative gene mutation effect.