Toxicity(-lgEC₅₀) Measurement Of Fluorobenzene Derivants Against Vibrio Qinghaiensis（Q67） And Their2D,3D-OSAR Study

With toxic organic pollutants increasingly released into the environment, Quantitative Structure-Activity Relationships (QSAR) has been an important valuable and reliable tool to assess ecological risk of these compounds. As the fundamental and theoretical basis for the pollution control technique and risk minimization measure, QSAR had two functions:one is to predict and assess the environmental behaviors and ecotoxicity of the untested chemicals, and another is to explain the mechanisms of toxic action of pollutants, therefore a successful QSAR model should have highly predictive and mechanistically significant.2D-QSAR and3D-QSAR are the prevalent QSAR methods. In the developing of2D-QSAR, the key work is to select and acquire the physically significant molecular descriptors. Now2D-QSAR method focus on quantum chemical derived molecular descriptors while formulated by classical physico-chemical properties in past. Since no experimentation, encode enough and accurate electronic structural information, quantum chemical descriptor possess advantages obviously. Compared with2D-QSAR, the extensively validated3D-QSAR technique of comparative molecular field analysis (CoMFA) and molecular similarity index analysis (CoMSIA) has known as a powerful tool to predict and analyze the estrogen activity of compounds because it could give vivid images of the interaction between ligands and receptors, which could sufficiently display the mechanism of ligand-receptor interaction.Toxicities(-lgECC50) of16fluorobenzene derivants against vibrio qinghaiensis(Q67) were measured systematically, and their quantum chemistry parameters were calculated at B3LYP/6-311G**level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed, which was validated by variance inflation factors(VIF), t-value and cross-validation method. At the mean time, CoMFA method was used to investigate the toxicity of fluorobenzene derivants. Furthermore, the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QS AR and CoMFA models exhibit good prediction ability, with which the toxicity of similar compounds can be predicted. Finally, toxicities(-lgEC50) of12fluorobenzene derivants against vibrio qinghaiensis(Q67) were predicted with these models.