多氯联苯醚和多溴联苯醚蒸汽压的定量相关研究

多氯联苯醚和多溴联苯醚蒸汽压的定量相关研究 Quantitative Relationship Research of Vapor Pressure of PCDEs and PBDEs 陈艳 CHEN Yan1 1 first-author 房建州 FANG Jianzhou2 2 徐州工程学院化学化工学院 徐州工程学院化学化工学院 School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology 徐州工程学院数理学院 徐州工程学院数理学院 School of Mathematics and Physics,Xuzhou Institute of Technology School of Mathematics and Physics,Xuzhou Institute of Technology 定义原子特征值fi=（1+Δχ）[mi（ni-1）-hi],在邻接矩阵基础上建构了新的键价连接性指数mJ=∑（fi×fj×fk…）0.5（其中,1J=∑（fi×fj）0.5）和距离指数L=∑（dX-O）0.5,并用多元回归法研究了107个多氯联苯醚（PCDEs）和23个多溴联苯醚（PBCDs）化合物的蒸汽压与1J,L的定量关系,建立了定量结构-性质相关（QSPR）模型,相关系数分别为0.992 0,0.997 8.用Jackknife法检验证明该模型具有良好的稳健性与预测能力,其计算值与实验值基本吻合,平均误差为0.11和0.07. Atomic characteristic value（fi） is defined as: fi=（1+Δχ）[mi（ni-1）-hi].Based on the adjacency matrix,bond valence connectivity index mJ was built up,in which 1J=∑（fi×fj）0.5 and another distance index L: L=∑（dX-O）0.5.The quantitative structure-property relationship（QAPR） between the vapor pressure（PL） of 107 polychlorarinated diphenyl ethers（PCDES）,23 polybrominated diphenyl ethers（PBDEs） and 1J,L was investigated with multiple regression.By using stepwise regression,the best QSPR model was set up,and the correlation coefficients were 0.992 0 and 0.997 8 respectively.By using Jackknife method,the model shows predictability and robustness,the estimated values are close to experimental data,with the mean deviation parting at 0.11 and 0.07,respectively. 键价连接性指数 距离指数 多氯联苯醚 多溴联苯醚 蒸汽压 定量结构-性质相关 bond valence connectivity index distance index polychlorinated diphenyl ethers（PCDEs） polybrominated diphenyl ethers（PBDEs） vapor pressure quantitative structure-property relationship（QSPR） X51 江苏省青蓝工程科研基金（QL200512）;徐州工程学院重点科研基金（XKY2007105）资助项目 2008-06-01 2021-04-01 6 54