DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead Minnow

作     者：闫秀芬 肖鹤鸣 居学海 贡雪东 

作者机构：Department of Chemistry Nanjing University of Science and Technology Nanjing Jiangsu 210094 China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2005年第23卷第8期

页      面：947-952页

核心收录：

学科分类：07[理学] 09[农学] 0903[农学-农业资源与环境] 0713[理学-生态学] 

主　　题：nitroaromatic toxicity density functional theory quantitative structure-activity relationship 

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.