多氯联苯的定量结构保留关系研究
首发时间:2006-09-04
摘要:定量结构保留关系(QSRR)是近年来研究的热点问题。本文主要从拓扑指数的角度对环境污染物——多氯联苯(PCBs)进行了QSRR方面的研究探讨。考察了拓扑指数在表征PCBs这类取代环芳烃结构方面的作用,以及利用拓扑指数对保留指数的预测能力。结果表明,对PCBs利用主成分回归分析的相关系数可达到0.9999,标准偏差为2.4636,采用10折交互效验的预测误差为3.0656。
关键词: 保留指数 拓扑指数 定量结构保留关系(QSRR) 多氯联苯(PCBs) 主成分回归(PCR)
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Quantitative structure-retention relationships (QSRR) of polychlorinated biphenyls (PCBs)
Abstract:The study of quantitative structure-retention relationships (QSRR) is very important in chromatographic field, since retention index is a very useful tool of qualitative analysis for gas chromatography nowadays. Polychlorinated biphenyls (PCBs) play an important role as environmental contaminants. With the help of topological descriptors of molecular structures, QSRR model was built for PCBs by principal component regression (PCR). A regression model with correlation coefficient of 0.9999 and standard deviation of 2.4636 was obtained. The standard deviation of prediction obtained by cross-validation is 3.0656.
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