DFT study on the structure of aromatic derivatives and its toxicity to fathead minnows
LI Qinling*, YANG Yuliang, ZHANG Shengshu
(College of Chemistry and Chemical Engineering, Qinghai Nationalities University, Xining 810007, Qinghai, China)
Abstract:
92 substituted aromatic compounds (including alkyl-benzenes, nitrobenzene, phenols and anilines) was calculated and 12 quantum chemical parameters were obtained using DFT-B3LYP/6-311G**.Multiple linear regression method was used to investigate toxic effect of substituted aromatic compounds on fathead minnows. A best equation including four parameters was obtained. The results showed that the correlation coefficient of MLR prediction model is 0.959.The acute toxicities of the seven compounds have been forecasted by using this model.Based on the analysis of the immanent mechanism related to the interaction between structure of compounds and corresponding toxicity, the molecular polarizability and electronic effect of the substituent groups in benzene are main factors to influence the toxicity.
KeyWords:
aromatic derivatives; fathead minnows; the acute toxicity; quantitative structure-activity relationships (QSAR); density functional theory(DFT)
