徐州工程学院学报（自然科学版）2023，Vol.38Issue(4)：1-4,39,5.
多溴联苯醚生物富集因子的CoMFA模型
CoMFA Model of Bioconcentration Factors of Polybrominaed Diphenyl Ethers
摘要
Abstract
The three-dimensional quantitative structure-activity relationship(3D-QSAR)of bioconcentration factors(lgBCF)of 19 polybrominated diphenyl ethers(PBDEs)in Freshwater creature eisenia foetida was studied in this paper.The established 3D-QSAR model from the comparative molecular force field analysis(CoMFA)in training set showed not only the significant statistical quality,but also the satisfactory predictive ability,with high correlation coefficient values(R2 =0.80)and cross-validation coefficient values(Q2 =0.32).In this model,the contributions of the steric and electrostatic fields were 45.1％and 54.9％,respectively.Based on the CoMFA contour maps,the lgBCF of polybrominated diphenyl ethers in Freshwater creature eisenia foetida mainly depends on the position of bromine atoms on the benzene ring,followed by a positive correlation with the number of bromine atoms.关键词
多溴联苯醚/淡水生物正颤蚓/生物富集因子/比较分子力场分析/三维定量构效关系Key words
polybrominaed diphenyl ether/Freshwater creature eisenia foetida/bioconcentration factors(lgBCF)/comparative molecular force field analysis/three-dimensional quantitative structure-activity relationship分类
资源环境引用本文复制引用
冯长君..多溴联苯醚生物富集因子的CoMFA模型[J].徐州工程学院学报（自然科学版）,2023,38(4):1-4,39,5.基金项目
国家自然科学基金项目(21075138) （21075138）
结构化学国家重点实验室开放基金项目(20160028) （20160028）
