QSAR Study on the Non-Monotonic Dose-Response Curve of PCBs in Chicken Embryo Hepatocyte Bioassay

• 作 者: YunsongMu[1]AiqianZhang[2]ChanganGao[2]PENGSuFen[2]WANGLianSheng[2]
• 机 构: State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing Univers
• 出 处: 第五届全国环境化学大会会议
• 发表日期: 2008年期

Endocrine disrupting chemicals（EDCs）in the natural environment exhibit aunique non-monotonic dose-response curve and it is impossible to select one simpleindex to characterize the biological activity of these compounds.Quantitativestructure-activity relationship（QSAR）study on non-monotonic dose-response curvehas become a real challenge presently.In order to explore the possible mechanism forthe non-monotonic dose-response curve of polychlorinated biphenyls congeners（PCBs）in chicken embryo hepatocyte bioassay,AM1 method of ChemOffice wasadopted to calculate necessary structure descriptors for PCBs,while the interactionsbetween PCBs and simulated AhR ligand binding domain（LBD）were analyzed byusing FlexX in SYBYL7.0.Different binding modes for PCBs have been distinguishednot only from aligned conformation but also from free binding energy.