REPOSITORY QDB RESOURCES NEWS CONTACTS

Benigni, R.; Bossa, C.; Netzeva, T. I.; Rodomonte, A.; Tsakovska, I. Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens. Environ. Mol. Mutagen. 2007, 48, 754–771.

QsarDB Repository

Benigni, R.; Bossa, C.; Netzeva, T. I.; Rodomonte, A.; Tsakovska, I. Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens. Environ. Mol. Mutagen. 2007, 48, 754–771.

QDB archive DOI: 10.15152/QDB.141   DOWNLOAD

QsarDB content

Property TA100: Mutagenicity for strain TA100 + S9 metabolism [[lg(revertants/nmol)]]

Compounds: 111 | Models: 0 | Predictions: 0

Property Mutagenicity: Mutagenic class

Compounds: 111 | Models: 1 | Predictions: 1

Eq8ter: Mutagenic class of homocyclic aromatic amines

Regression model (classification)

Open in:QDB Explorer QDB Predictor

Name Type n Accuracy
Mutagenic class. M - mutagenic; nM - non-mutagenic training 111 0.856

Citing

When using this data, please cite the original article and this QDB archive:

  • Benigni, R.; Bossa, C.; Netzeva, T. I.; Rodomonte, A.; Tsakovska, I. Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens. Environ. Mol. Mutagen. 2007, 48, 754–771. http://dx.doi.org/10.1002/em.20355

  • Garcia-Sosa, A. T. QDB archive #141. QsarDB repository, 2015. http://dx.doi.org/10.15152/QDB.141

Metadata

Show full item record

Title: Benigni, R.; Bossa, C.; Netzeva, T. I.; Rodomonte, A.; Tsakovska, I. Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens. Environ. Mol. Mutagen. 2007, 48, 754–771.
Abstract: Because of its environmental and industrial importance, the aromatic amines are the single chemical class most studied for its ability to induce mutations and cancer. The large database of mutagenicity and carcinogenicity results has been studied with Quantitative Structure-Activity Relationship (QSAR) approaches by several authors, leading to models for the following: (a) the mutagenic potency in Salmonella thyphimurium; (b) the carcinogenic potency in rodents; and (c) the discrimination between rodent carcinogens and noncarcinogens. However, satisfactory models for the discrimination between mutagens and nonmutagens are lacking. The present work provides new QSARs for mutagenic/nonmutagenic homocyclic aromatic amines in S. typhimurium strains TA98 and TA100. The two new models are validated by checking their ability to predict the mutagenicity of further aromatic amines not included in the training set, and not used to generate the QSAR models. In addition, we also validated previous QSAR models for the carcinogenicity/noncarcinogenicity of the aromatic amines with external data. The mechanistic implications of the models are discussed in light of the other QSARs for the aromatic amines. The results of the analysis point to two QSAR models (one for mutagenicity and one for rodent carcinogenicity) as reliable tools for the in silico characterization of the risk posed by the aromatic amines.
URI: http://hdl.handle.net/10967/141
http://dx.doi.org/10.15152/QDB.141
Date: 2015-03-23


Files in this item

Name Description Format Size View
2007EMM754.qdb.zip Model for mutagenicity of aromatic amines application/x-zip 14.13Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record