DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead Minnow
Yan Xiu‐Fen, Xiao He‐Ming, Ju Xuehai, Gong Xue-dong · Chinese Journal of Chemistry · 2005
Abstract 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+15.130Q +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.