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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。
ChemWindow and ChembioOffice plotting software were used to map 209 kinds of PCBs. The space-stable configuration was obtained by computing the lowest molecular energy module. The spatial configuration corresponded to the molecular space coordinates and the fixed coordinate origin to obtain the same coordinate system The molecular space coordinates. Two descriptors, atomic distance index (Y_S) and molecular spatial index (Y_F) were defined for the spatial coordinates of PCBs. The QSPR model of the GCR relative retention time (GCRRT) and the spatial distance index was obtained by multivariate linear regression and the defined indices were easily calculated and applied. The model has good correlation (R = 0.990), high predictive ability and reliability, and provides a new idea for QSPR research from another perspective.