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.