摘要
根据分子中原子的特性和连接性,将分子中原子i的特征值定义为iQδ.由iQδ建构了修正的拓扑定位指数mQt,mQt具有很强的结构选择性,且计算简单.用逐步回归法分别建立氯代芳烃及其衍生物在不同色谱柱上(SE-30/160℃、SE-30/100℃、CW 20M/100℃、DB-5、SE-54、OV-101)的色谱保留值与mQt的QSRR相关模型,各样本总体所建模型的相关系数均在0.97(R≥0.99(54.55%),0.95≤R<0.99(45.45%))以上.结果表明:该模型能较好解释氯代芳烃及其衍生物的色谱保留值的递变规律,而且模型的相关系数高、预测能力强、可靠性和稳健性好.
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 ℃,SE-30/100 ℃,CW20M/100 ℃,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.
出处
《安徽大学学报（自然科学版）》
CAS
北大核心
2011年第1期91-96,共6页
Journal of Anhui University(Natural Science Edition)
基金
湖北省教育厅自然科学基金重点资助项目(2010A0001)
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
chlorinated aromatic hydrocarbon； topological locating index； gas chromatography retention index； gas chromatography relative retention time； QSRR； stepwise regression；
