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采用半经验分子轨道ＡＭ１方法计算了１８种硝基芳烃化合物的分子轨道能ＥＨＯＭＯ、ＥＬＵＭＯ、ＥＮＬＵＭＯ、ＥＮＨＯＭＯ，生成热ΔＨｆ０，偶极矩μ等量化参数；结合一阶价分子连接性指数１Ｘｖ和正辛醇／水分配系数ｌｏｇＫｏｗ与发光菌的３０ｍｉｎ－半数活性浓度（ＥＣ５０）、黑呆头鱼９６ｈ－急性毒性值建立了包括ＥＮＬＵＭＯ在内的多参数ＱＳＡＲ模式，探讨了硝基芳烃化合物的毒性作用机制．研究表明，硝基芳烃化合物的生物活性不仅与最低空轨道能ＥＬＵＭＯ有关，而且次最低空轨道能ＥＮＬＵＭＯ的毒性贡献也不可忽视．
The molecular orbital energies EHOMO, ELUMO, ENLUMO and ENHOMO of 18 kinds of nitroaromatic compounds were calculated by semi-empirical molecular orbital (AM1) method. The quantitative parameters such as the formation heat ΔHf0 and the dipole moment μ were calculated. The first order valence molecular connectivity index The multi-parameter QSAR model including ENLUMO was established by log KO of alcohol / water and 30 min-half activity concentration (EC50) of Luminescent bacteria, 96 h-acute toxicity of Haliotis diversicolor. The toxic mechanism of nitroaromatic compounds . Studies have shown that the biological activity of nitroaromatic compounds not only with the lowest empty orbit energy ELUMO, and the lowest minimum orbital ENLUMO toxicity contribution can not be ignored.