安徽大学学报（自然科学版）2011，Vol.35Issue(1)：91-96,6.
氯代芳烃及其衍生物定量结构-色谱保留值的相关性研究
Quantitative structure-chromatography retention value relationship
摘要
Abstract
Based on the atomic characteristics and connectivity in molecules, the characteristic value( δQi ) of atomic was defined. The modified topological locating index was set up with mQt, which had high structural selectivity and easy computation, the quantitative structure-retention relationships (QSRR) model between chromatography retention value of chlorinated aromatic hydrocarbon and its derivatives on diverse chromatographic stationary( SE - 30/160 °C, SE - 30/100 °C, CW20M/100 °C, DB - 5, SE - 54, OV - 101 ) and mQt were built by stepwise regression method, with high correlation coefficient, R ＞ 0.98 ( R ≥ 0.99 (54.55％) ,0.95 ≤R ＜ 0. 99 (45.45％)). The results showed that the models could better indicate the change rules of retention indices for the chlorinated aromatic hydrocarbon and its derivatives. And it had high relative coefficients, good predictability, good reliability and good stability.关键词
氯代芳烃/拓扑定位指数/气相色谱保留指数/气相色谱相对保留时间/定量结构-保留相关性/逐步回归Key words
chlorinated aromatic hydrocarbon/ topological locating index/ gas chromatography retention index/ gas chromatography relative retention time/ QSRR/ stepwise regression分类
化学化工引用本文复制引用
余训爽..氯代芳烃及其衍生物定量结构-色谱保留值的相关性研究[J].安徽大学学报（自然科学版）,2011,35(1):91-96,6.基金项目
湖北省教育厅自然科学基金重点资助项目(2010A0001) （2010A0001）
