摘要
The DFT-B3LYP method, with the basis set 6-311G, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics. EHOMO, ELUMO, QC, QN. QNO2 and μ were selected as quantum chemical descriptors. The acute toxicity （-lg LC50） of these compounds to the fathead minnow along with the six descriptors was used to establish the quantitative structure-activity relationships （QSARs）, Through stepwise multiple linear regression analysis, a model was established as follows： -lg LC50=9.524-39.527ELUMO＋16.859EHOMO＋15.130QNO2＋4.166QC （n=28, R=0.912, SE=0.361, F=28.468）. The model was applied to predict and elucidate the toxicity of nitroaromatics successfully. Furthermore, a metabolic route of nitroaromatics in fathead minnow was proposed.
The DFT-B3LYP method, with the basis set 6-311G, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics. EHOMO, ELUMO, QC, QN. QNO2 and μ were selected as quantum chemical descriptors. The acute toxicity （-lg LC50） of these compounds to the fathead minnow along with the six descriptors was used to establish the quantitative structure-activity relationships （QSARs）, Through stepwise multiple linear regression analysis, a model was established as follows： -lg LC50=9.524-39.527ELUMO＋16.859EHOMO＋15.130QNO2＋4.166QC （n=28, R=0.912, SE=0.361, F=28.468）. The model was applied to predict and elucidate the toxicity of nitroaromatics successfully. Furthermore, a metabolic route of nitroaromatics in fathead minnow was proposed.
