【摘要】 目的：建立预测硝基芳烃化合物毒性数据的预测方程。方法：以大型蚤（Daphniamagna）为实验材料，求取18种硝基化合物的急性毒性数据48h－IC50，化观察了中毒症状。应用五种理化参数-EHOMO、ELUMO、ELUMO、logP、VX和QNO2对所得的毒性数据进行定量构效关系（QSAR）研究，得到预测方程。结果：得到硝基芳烃对大型蚤的QSAR表达式：－logIC50＝0．21＋0．664（-EHOMO）＋0．0302VXn＝18r＝0．8221，P＜0．001，应用上述方程对18种化合物进行了毒性预测，结果实测值和预测值拟合较好，残差较小。结论：可以利用上述得到的QSAR表达式对硝基芳烃毒性进行预测，推测化合物的环境行为。更多还原

【Abstract】 Objective To find out an equation for estimating the tokicity of nitroaromatic compounds. Methods:The 48h - IC50 of 18 nitroaromatic compounds to Daphnia magna were measured and the toxic symptoms of symptoms of Daphnia magna observed. The quantitative structure-activity relationship (QSAR) studies were preformed on the toxictit values by means of five phpsicochemical parameters - EHOMO、EluMO、log P、Vxand QNo2 Result : QSAR equation was obtained: - logIC50 = 0.21 + 0.664(-EHOMO) + 0.0302VX n = 18 r = 0.8221 P < 0.001 The equation was then used to estimate the toxicities of 18 kinds of nitroaromatic compounds The result showed that the artual value and predicted value fit well and the difference was small. Conclusion : The equation can be used to estimate the toxicities of nitroaromatic compounds.更多还原