硝基芳族化合物对江水细菌的毒性及QSAR研究

采用细菌生长抑制实验，测定了２４种硝莽主族化合物对松花江水中细菌的毒性，得到２４ｈ－ＩＣ５０值，并选用５种物理化学参数ｌｇＰ、＾１Ｘ＾ｖ、Ｉ、∑σ＾－、ＥＬＵＭＯ对毒性数据进行量结构活性关系研究。

QSAR Study and the Toxicity of Nitroaromatic Compounds to Bacteria in the Songhua River

The bacterial growth inhibition test has been usedto determine the 24 h-IC50 values of 24 nitroaromatic compounds for bacteria in the Songhua River. The quantitative structure-activity relationship (QSAR) studies have been performed withthe above toxicity values by using five physicovchemical parameters lgP, XV, I, andELUMO as variables. The results show that thetoxicities of nitroaromatic compounds to bacteriawas affected by the umber of nitro group, thetype and position of the functional groups, andthe electron effect of the compounds. The relationship between the toxicity of nitroaromaticcompounds to bacteria and that to Phottheteriumphosphoreum and Carp has been found and asatisfactory QSAR equation containing two varivables was obtained. The estimatedtoxicity data based on this equation were generally coincident with those from actual measurement.