Статья

QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats

Bakhtiyor RasulevInterdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi 39217, USAHrvoje KušićCivil and Environmental Engineering Department, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi 39217, USADanuta LeszczyńskaCivil and Environmental Engineering Department, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi 39217, USAJerzy LeszczyńskiInterdisciplinary Center for Nanotoxicity, Jackson State University, 1400 J.R. Lynch Street, Jackson, Mississippi 39217, USANatalija KoprivanacFaculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 19, 10000 Zagreb, Croatia

2010en

ABI

Аннотация

The goal of the study was to predict toxicity in vivo caused by aromatic compounds structured with a single benzene ring and the presence or absence of different substituent groups such as hydroxyl-, nitro-, amino-, methyl-, methoxy-, etc., by using QSAR/QSPR tools. A Genetic Algorithm and multiple regression analysis were applied to select the descriptors and to generate the correlation models. The most predictive model is shown to be the 3-variable model which also has a good ratio of the number of descriptors and their predictive ability to avoid overfitting. The main contributions to the toxicity were shown to be the polarizability weighted MATS2p and the number of certain groups C-026 descriptors. The GA-MLRA approach showed good results in this study, which allows the building of a simple, interpretable and transparent model that can be used for future studies of predicting toxicity of organic compounds to mammals.

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Идентификаторы

DOI: 10.1039/b919489d

Цитирования и источники

Цитирований: 3Использованных источников: 0

Показатели — AkademScholar