多氯联苯分子空间坐标与气相色谱相对保留时间的QSPR研究

应用ChemWindow和ChembioOffice绘图软件对209种多氯联苯化合物(PCBs)作图,通过分子最低能量模块计算得到其空间稳定构型,空间构型对应着分子空间坐标,固定坐标原点,得到同一坐标系的分子空间坐标。对PCBs分子空间坐标研究,定义了2个描述符,原子距离指数(Y_S)和分子空间特征指数(Y_F)。用多元线性回归方法获得了多氯联苯化合物的气相色谱相对保留时间(GCRRT)与该空间距离指数之间良好的定量结构一性质相关(QSPR)模型,定义的指数易于计算和运用。模型相关性良好(R=0.990),具有较高的预测能力和可靠性,从另一角度为QSPR研究提供一个新的思路。

QSPR study for molecular coordinates and gas chromatographic relative retention time of polychlorinated biphenyls

Polychlorinated biphenyls(PCBs) are a group of important persistent man-made organic pollutants,they have some characters which related to the physicochemical properties,such as environmental persistence,bioaccumulation,long distance migration ability and so on,these physicochemical properties could not get from experiment,therefore,we need to find models to predict them.As we know,a series of defined molecular configurations have unchanged coordinates in the unified coordinate system,according to the stable polychlorinated biphenyls (PCBs) molecular space configuration,creating molecular matrix M in the unified coordinate system after setting one representative atom as origin of coordinates.This paper has developed new spatial distance indices(Y_S and Y_F) that would play a role in the prediction of gas chromatographic relative retention time,and established quantitative structure-property relationship(QSPR) model about the relationship between the defined spatial distance indices with gas chromatographic relative retention time of PCBs with the application of multiple linear regression,regression coefficient of the model is 0.990.In brief,the methodology developed in this paper can provide a new idea and method for chromatographic analysis and QSPR research.