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Prediction of gas chromatographic retention indices of organophosphorus compounds by holographic QSRR

ISSN号：1003-6504
期刊名称：《环境科学与技术》
时间：0
分类：O627.51[理学—有机化学;理学—化学]
作者机构：[1]State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University,Nanjing 210093, China
相关基金：Supported by the National Natural Science Foundation Key Project of China （Grant No. 20737001）, and the National Natural Science Foundation of China （Grant Nos. 20477018 and 20477017）

作者： WANG HaiYan ZHANG AiQian SUN Cheng WANG LianSheng[1]

关键词：有机磷化合物, 分子全息图, 定量结构保留关系, 分子结构, organophosphorus compounds, molecular hologram, quantitative structure-retention relationship

中文摘要：

一个新分子结构代表，分子的全息图，被采用为 41 methyl-esterified organophosphorus 混合物(OP ) 调查在煤气的色析法的保留索引和分子结构之间的量的关系。量的结构保留关系(QSRR ) 模型通过部分最小平方回归为选择 OP 的 GC-RI 被构造了，它与 0.994 的非生气的确认关联系数 r ² 显示出高统计的质量和预兆的价值，并且穿过确认关联系数 q _{0.984 的厕所}² 价值。为了验证坚韧性和模型，的预言能力， 30 OP 随机作为训练集合从数据库被选择，当剩余的被用作严峻的集合时。训练集合的请回归的分析的结果产出 0.995 的 r ² ，建议优秀能力预言 0.982 的厕所 ² 设置了的在测试的 OP 的 GC-RIs 并且 q _{。而且，在 GC 静止阶段的混合物的保留行为被讨论，并且在在 OP 和静止阶段之间的相互作用的 OP 方面链上的不同的组的效果用 HQSAR 颜色代码被探索，它为 OP 和相关混合物的保留规则提供有用指南。}

英文摘要：

A new molecular structure representation, molecular hologram, is employed to investigate the quantitative relationship between gas chromatographic retention indices and molecular structures for 41 methyl-esterified organophosphorus compounds （OPs）. The quantitative structure-retention relationship （QSRR） model has been constructed for GC-RI of the selected OPs through partial least squares regression, which shows high statistical quality and predictive value with non-cross validation correlation coefficient r^2 of 0.994, and cross validation correlation coefficient q^2LOO values of 0.984. In order to verify the robustness and prediction capacity of the model, 30 OPs were randomly selected from the database as the training set, while the rest were used as the testing set. The result of PLS regressive analysis of the training set yields r^2 of 0.995 and q^2LOO of 0.982, suggesting the excellent ability to predict the GC-RIs of OPs in the testing set. Furthermore, the retention behavior of the compounds in GC stationary phase is discussed, and the effects of different groups on the OP side-chain in the interaction between OPs and the stationary phase are explored using HQSAR color code, which provides useful guideline for the retention rules of OPs and related compounds.

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