Ranking of volatile organic compounds for tropospheric degradability by oxidants: A QSPR approach

被引：24

作者：

Gramatica, P

Pilutti, P

Papa, E

机构：

[1] Univ Insubria, QSAR, I-21100 Varese, Italy

[2] Univ Insubria, Environm Chem Res Unit, Dept Struct & Funct Biol, I-21100 Varese, Italy

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2002年 / 13卷 / 7-8期

关键词：

VOC; Principal Component Analysis (PCA); atmospheric persistence index; molecular descriptors;

D O I：

10.1080/1062936021000043472

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The limited availability and variability of data related to atmospheric degradation reaction is a very relevant issue in studies related to environmental fate and behavior of chemicals. For screening purposes, the experimental data of the oxidation rate constants for the reactions with the radicals OH, NO(3) and with ozone of 65 heterogeneous organic compounds were explored by Principal Component Analysis: a ranking of volatile organic chemicals (VOC) according to their relative overall atmospheric degradability and an atmospheric persistence index (ATPIN) is proposed. This index has been modeled by theoretical molecular descriptors to obtain MLR models with high predictive power, both internally and externally validated, and the definition of chemical domain applicability. This procedure allows a fast ranking of VOCs according to their tendency to be degraded by atmospheric oxidants, starting only from the knowledge of their molecular structure.

引用

页码：743 / 753

页数：11

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