QSAR Applications on Polycyclic Aromatic Hydrocarbons and Some Derivatives

被引:5
|
作者
Andrada, Matas F. [1 ]
Duchowicz, Pablo R.
Castro, Eduardo A. [2 ]
机构
[1] Univ Nacl San Luis, Dept Quim, Area Quim Fis, RA-5700 San Luis, Argentina
[2] UNLP, CCT La Plata CONICET, Inst Invest Fis Quim Teor & Aplicadas INIFTA, RA-1900 La Plata, Argentina
关键词
QSAR theory; Polycyclic aromatic hydrocarbons; Molecular descriptors; Multivariable linear regression; Cross validation; QUANTUM SIMILARITY MEASURES; STRUCTURAL CHARACTERISTICS; MUTAGENICITY; DESCRIPTORS; MODEL; PAHS; PREDICTION; TOXICITY; DOCKING; RATES;
D O I
10.2174/13852728113179990131
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some derivatives, that have been developed during the last decade by different authors. Several properties of broad interest are analyzed, such as carcinogenesis, mutagenicity, biocatalytic oxidation, phototoxicity, dermal penetration, biodegradation, and others. The molecular descriptors types and modeling techniques used are briefly commented.
引用
收藏
页码:2872 / 2879
页数:8
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