张文华,
赵继颖,
王琼瑶,
拦继元,
杨林
青海师范大学化学系, 西宁 810008

作者简介: 张文华(1997-),硕士研究生,分析化学专业,E-mail:zwh9702@163.com.

基金项目: 青海省科技厅项目(No.2016-HZ-805)


中图分类号: X171.5

QSPR Study for Molecular Spatial Coordinates Index of Poly-chlorinated Dibenzothiophenes and Retention Time of Gas Chromatography

Zhang Wenhua,
Zhao Jiying,
Wang Qiongyao,
Lan Jiyuan,
Yang Lin
School of Chemistry and Chemical Enineering, Qinghai Normal University, Xining 810016, China

CLC number: X171.5

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摘要:运用Chem Office软件绘制37个多氯代苯并噻吩三维图，并得到对应的分子空间坐标P_i(x_i，y_i，z_i)。以多氯代苯并噻吩分子的原子距离指数、分子空间特征指数、分子电性距离矢量、氯原子数为分子描述变量，采用多元线性回归和BP人工神经网络建立描述变量与多氯代苯并噻吩的气相色谱保留时间的QSPR模型。结果表明：多元线性回归建模相关系数R=0.9970，SD=2.1830，基于BP人工神经网络建立的模型R=0.9996，SD=0.3123。为多氯代苯并噻吩分子结构与物性的QSPR研究提供了新思路。
关键词: 多氯代苯并噻吩/
原子距离指数/
分子空间特征指数/
定量结构-性质相关

Abstract:Three-dimensional structure of 37 kinds of poly-chlorinated dibenzothiophenes (PCDTs) were drawn by Chem Office, and the corresponding spatial coordinate P_i(x_i, y_i, z_i) of each molecular was obtained. The Atomic Distance Index (Y_s), Molecular Spatial Index (Y_f), Molecular Elector-negativity Distance Vector (MEDV) and the number of chlorine atom were selected as molecular descriptors. The Quantitative Structure Property Relationship (QSPR) models between the descriptors and gas chromatography retention time are established by using multiple linear regression (MLR) and BP artificial neural network (BP-ANN) method. The results showed that MLR and BP-ANN obtained are with 0.9970 and 0.9996 of correlation coefficient, respectively. A new idea may be provided for the QSPR study of molecular structure and physical properties of PCDTs.
Key words:poly-chlorinated dibenzothiophenes/
atomic distance index/
molecular spatial index/
QSPR.