【摘要】 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.更多还原

【Abstract】 Based on the quantitative structure property relationship（QSPR）approach, this article modeled the GC-RRT,K_ow and S_w 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,K_ow and S_w were predicted.更多还原