多氯联苯的气相色谱相对保留时间和理化性质预测模型

MODELING AND PREDICTING GAS CHROMATOGRAPHIC RELATIVE RETENTION TIME AND PHYSICAL-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBs)

采用定量结构性质相关(QSPR)方法,利用SEDs(Steric and Electronic Descriptors)建立了预测GC-RRT,Kow和Sw的QSPR模型,进行了交叉验证(包括Leave-one-out方法和Leave-more-out方法),并且对缺乏性质数据的PCBs进行了预测.

Based on the quantitative structure property relationship（QSPR） approach, this article modeled the GC-RRT,Kow and Sw applying SEDs（steric and electronic descriptors）, which consider the molecular size, shape, symmetry,charge and topological index, and validated these models using cross-validation （including Leave-one-out approach and Leave-more-out approach）. Also, the other PCBs＇GC-RRT, Kow and Sw were predicted.