取代苯胺和苯酚对鲤鱼毒性的3D-QSAR研究

3D-QSAR Research on Toxicity of Substituted Aniline and Phenol to Carp

采用比较分子力场法(CoMFA)对取代苯胺、苯酚类化合物进行三维定量构效关系(3D-QSAR)研究,得到了合理、可信并具有良好预测能力的模型。立体场与静电场的贡献分别为18.0%和82.0%,说明化合物的静电相互作用是影响其生物毒性的主要因素。

The 3-dimensiunal-quantitative structure-aetivity relationship（ 3D-QSAR ） of substituted aniline and phenols was researched by using comparative molecular field assay（CoMFA） , and then the reasonable and credible model with good prediction ability was established. The contributions of steric field and electrostatic field were 18.0% and 82.0% resp. , indicating that the electrostatic interaction of compounds was the main influencing factors of their biological toxicity.