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取代氮杂环类化合物作为合成除草剂和杀虫剂的中间体而日益得到广泛应用,研究其对水生生物的毒性效应具有重要意义。传统的Hansch模型、Free-Wilsons模型和线性溶解能相关模型常用于有机污染物的定量结构-活性相关(QSAR)研究,但该类模型或所需的分子结构参数较难获得,或缺乏明确的物理意义,因而制约了这类模型的应用。本文以分子间作用力理论为基础,采用量子化学MNDO算法计算的分子结构描述符,提出了一种新的QSAR模型,并成功地应用于取代氮杂环类化合物的QSAR研究。
Substitution of azacyclic compounds as intermediates in the synthesis of herbicides and insecticides is gaining in popularity and it is of great significance to study their toxic effects on aquatic organisms. The traditional Hansch model, the Free-Wilsons model, and the linear model for solubility-solu- tion are commonly used in quantitative structure-activity correlation (QSAR) studies of organic pollutants. However, such models or required molecular structure parameters are more difficult to obtain or lack clear Physical meaning, thus restricting the application of such models. Based on the intermolecular force theory, a new QSAR model is proposed based on the molecular structure descriptors calculated by quantum chemical MNDO algorithm, and successfully applied to the QSAR study of substituted heterocyclic compounds.