Three-dimensional Holographic Vector of Atomic Interaction Field(3D-HoVAIF) for the QSPR/QSAR of Polychlorinated Naphthalenes  

作　　者：李正华 陈刚 陈志涛 夏之宁 程凡圣 陈华 

机构地区：[1]College of Chemistry and Chemical Engineering,Chongqing University

出　　处：《Chinese Journal of Structural Chemistry》2012年第3期345-352,共8页结构化学（英文）

基　　金：supported by the Ministry of Science and Technology of China (2010DFA32680);the National Natural Science Foundation of China (21005062);the Fundamental Research Funds for the Central Universities (CDJRC10220010)

摘　　要：Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.

关 键 词：polychlorinated naphthalenes three-dimensional holographic vector of atomic interaction field QSPR QSAR 

分 类 号：O625.23[理学—有机化学]