IN VIVO TOXICITY OF NITROAROMATICS: A COMPREHENSIVE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY

被引：29

作者：

Gooch, Aminah ^{[1
]}

Sizochenko, Natalia ^{[1
]}

Rasulev, Bakhtiyor ^{[1
,2
]}

Gorb, Leonid ^{[1
,3
]}

Leszczynski, Jerzy ^{[1
]}

机构：

[1] Jackson State Univ, Dept Chem & Biochem, Jackson, MS 39217 USA

[2] North Dakota State Univ, Dept Coatings & Polymer Mat, Fargo, ND 58105 USA

[3] HX5, Vicksburg, MS USA

来源：

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY | 2017年 / 36卷 / 08期

基金：

美国国家科学基金会;

关键词：

Quantitative structure-activity relationships; Toxicity mechanisms; Toxic effects; Nitroaromatic; Molecular descriptor; SIMPLEX REPRESENTATION; NITROBENZENE TOXICITY; RANA-JAPONICA; QSAR; MUTAGENICITY; NITROCOMPOUNDS; PREDICTION; PARAMETERS; VITRO;

D O I：

10.1002/etc.3761

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The toxicity data of 90 nitroaromatic compounds related to their 50% lethal dose concentration for rats (LD50) were analyzed to develop quantitative structure-activity relationship (QSAR) models. Quantum-chemically calculated descriptors together with molecular descriptors generated by DRAGON, PaDEL, and HiT-QSAR software were utilized to build QSAR models. Quality and validity of the models were determined by internal and external validation techniques. The results show that the toxicity of nitroaromatic compounds depends on various factors, such as the number of nitro-groups, the topological state, and the presence of certain structural fragments. The developed models based on the largest (to date) dataset of nitroaromatics in vivo toxicity showed a good predictive ability. The results provide important input that could be applied in a preliminary assessment of nitroaromatic compounds' toxicity to mammals. (C) 2017 SETAC.

引用

页码：2227 / 2233

页数：7

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