氯代有机化合物的结构与发光菌毒性的定量构效关系

运用HypeChem7.0软件,采用从头算(ab initio)的3-21G基组对80个氯代有机物化合物的量子化学参数进行计算,将计算得到的量化参数作为描述符引入QSAR研究,用多元线性回归法建立了80个氯代有机化合物(包括脂肪族、苯、甲苯、酚和胺的氯代物)对发光菌毒性的预测模型,相关系数R=0.952,并根据模型对化合物的结构与急毒性的作用机理进行了分析.

QSAR Between Structure and the Acute Toxicity to Photobacterium Phosphoreum of Chlorinated Organic Compounds

80Chlorinated organic compounds(containing aliphatics,benzenes,toluenes,phenols and anilines)was calculated and the quantum chemical parameters were obtained using ab initio/3-21 Gin HypeChem7.0,the prediction model was established quantitative relationship between the acute toxicity to Photobacterium phosphoreum of a set of 80 Chlorinated compounds using multiple linear step regression method(MLR).The correlation coefficients of the prediction model were 0.952,With the model,we analysed the mechanism of the acute toxicity of these compounds.