多溴联苯醚生物富集因子的CoMFA模型  

CoMFA Model of Bioconcentration Factors of Polybrominaed Diphenyl Ethers

作　　者：冯长君[1] FENG Changjun(School of Material and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)

机构地区：[1]徐州工程学院材料与化学工程学院,江苏徐州221018

出　　处：《徐州工程学院学报（自然科学版）》2023年第4期1-4,39,共5页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：国家自然科学基金项目(21075138);结构化学国家重点实验室开放基金项目(20160028)。

摘　　要：研究19种多溴联苯醚(PBDEs)在淡水生物正颤蚓体内生物富集因子(lg B_(CF))的三维-定量构效关系(3D-QSAR).基于比较分子力场分析(CoMFA)建立训练集的3D-QSAR模型,不仅表现出显著的统计质量,而且还表现出令人满意的预测能力,具有高相关系数值(R^(2)=0.80)和交叉验证系数值(Q^(2)=0.32).该模型中立体场、静电场贡献率依次为45.1%、54.9%.基于CoMFA等高线图,多溴联苯醚的lg B_(CF)主要取决于溴原子在苯环上的位置,其次才与溴原子数正相关.The three-dimensional quantitative structure-activity relationship(3D-QSAR)of bioconcentration factors(lg B CF)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(R^(2)=0.80)and cross-validation coefficient values(Q^(2)=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 

分 类 号：X171.5[环境科学与工程—环境科学] O6-051[理学—化学]