应用比较分子力场分析法研究氯代苯酚化合物结构与活性的相关性(英文)

Study on QSAR of chlorophenol compounds with comparative molecular field a-nalysis

苯酚是一类对水生生物有严重危害作用的工业化合物。通过比较分子力场分析(CoMFA)法建立标题化合物对发光菌和浮萍活性的三维定量结构-活性关系(3D-QSAR)模型。其中,对发光菌的研究结果为:交叉验证系数q2=0．921,传统的相关系数(非交叉验证系数)R2=0．990。对浮萍的研究结果为:交叉验证系数q2=0．931,传统的相关系数(非交叉验证系数)R2= 0．995。取得优于文献的结果。

Phenols are a group of toxic industrial compounds whose presence in the environment poses significant harm to aquatic organism. In this paper, the structure toxicity/activity relationships of 26 chlorophenol compounds are investigated by comparative molecular fidd analysis （CoMFA）. A good CoMFA model is gained. For the toxicity to photobactefium, the cross-validated correlation coefficient q2 value is 0. 921, and the conventional R2 value is 0.990. The predicted and experimental values are in good correlation. For the activity to duckweed, the cross-validated correlation coefficient q2 value is 0.931, while the conventional R2 value is 0.995. These results are better than that from the literature. By studying the 3D-QSAR of these compounds, CoMFA turns out to be a powerful method.