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二恶英异构体的定量结构色谱保留相关研究 被引量:3

Quantitative Structure-Retention Relationship(QSRR) Studies of Polychlorinated Dibenzodioxins(PCDDs)
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摘要 以基团为基准,提出了表征环境有毒物二恶英分子结构的分子距边矢量.借助多元线性回归方法,分别建立了二恶英在不同极性色谱柱上的色谱保留指数或相对保留时间与其结构表征参数间的定量结构色谱保留关系(QSRR)模型,模型的线性相关系数均在0.99以上.留一法交互校验表明:所建的QSRR模型有较强的预测能力. A novel molecular distance-edge vector(VMDE, in shortμ) was proposed to character the structures of polychlorinated dibenzodioxins(PCDDs) congeners, based on the molecular group. Then quantitative structure-retention relationships(QSRRs) between the new parameters and gas chromatographic(GC) retention behavior of PCDDs were constructed by multiple linear regression method(MLR) for the various polar stationary phases. All (QSRRs) models, for the various polar columns(DB-5, SP-2100, SE-54, OV-1701), have high correlation(R〉0.99). Then cross validation with leave-one out of procedure (CV) was performed, the results show that the QSRR models have good predictability.
出处 《西南师范大学学报(自然科学版)》 CAS CSCD 北大核心 2005年第5期906-913,共8页 Journal of Southwest China Normal University(Natural Science Edition)
基金 重庆市教委应用基础项目(030603).
关键词 定量分子结构-色谱保留相关(QSRR) 分子距边矢量μ 二恶英 quantitative structure-retention relationship (QSRR) molecular distance-edge vector (MDE) polychlorinated dibenzodioxins (PCDDs)
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