Browsing by Species "Salmonella typhimurium"

Now showing items 1-6 of 6

HumanHealth Regression QMRF

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.

Published: Alfonso T. Garcia-Sosa (2015-03-23)

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 ...
HumanHealth Regression QMRF

Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.

Published: Geven Piir (2020-02-28)

Abstract: Aldehydes are widespread environmental and industrial compounds, able to stimulate a range of adverse health effects (e.g., general toxicity, allergenic reactions, mutagenicity, and carcinogenicity). We have previously presented quantitative structure–activity relationships (QSARs) for the genotoxicity of simple and α,β‐unsaturated aliphatic aldehydes. In this ...
PhysChem EnvironFate EcoTox HumanHealth Regression QMRF

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Published: Geven Piir (2016-02-26)

Abstract: A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of ...
HumanHealth Regression

Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

Published: Alfonso T. Garcia-Sosa (2015-09-25)

Abstract: Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships (QSAR) regression method, and OECD principles for QSAR model validation were applied. The proposed Multiple ...
HumanHealth Regression QMRF

Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

Published: Geven Piir (2020-02-18)

Abstract: The risk of the presence of haloacetic acids in drinking water as chlorination by-products and the shortage of experimental mutagenicity data for most of them requires a research work. This paper describes a QSAR model to predict direct mutagenicity for these chemicals. The model, able to describe more than 90% of the variance in the experimental activity, was ...
HumanHealth Regression QMRF

Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.

Published: Geven Piir (2020-03-03)

Abstract: Chemically reactive, α, β-unsaturated carbonyl compounds are common environmental pollutants able to produce a wide range of adverse effects, including, e.g. mutagenicity. This toxic property can often be related to chemical structure, in particular to specific molecular substructures or fragments (alerts), which can then be used in specialized software or ...

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