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《南京理工大学学报》（自然科学版）[ISSN:1005-9830/CN:32-1397/N]

Issue:

2002年02期

Page:

205-208

Research Field:

Publishing date:

2002-04-30

Info

Title:

An Application of Orientating Group Index and Connectivity Index for the QSRR of Phenolic Organics

Author(s):

DuXihua FengChangjun ①

Department of Chemistry,Xuzhou Education College,Xuzhou221006)

Keywords:

orientating group index ;  connectivity index ;  gas chromatography;  retention index;  quantitat ive st ructure-retent ion relationship

PACS:

O657.7

DOI:

-

Abstract:

A novel connectivity index and orientat ing group index T based on the adiacency matrix is derived in this paper. The and T values of 15 phenolic molecules w ere calculated. It is found that and T not only have good structure select ivity but also have good correlation of the retention indices I of gas chromatog raphic for these compounds. Based on the results of , T and I obtained, the and T I reg ression equat ions, the I of other 27 phenolic molecules, and the error analysis are discussed. The result s show that the model developed can make a better agreement between predicted and observed values for the biodeg radability of the tested compounds than ever before.

References:

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2  朱昌中, 朱鑫璋, 吴锦屏等. 一种新的分子拓扑指数. 化学通报, 1995, 58( 1) : 15~ 18
3  杨家安, 江元生. 饱和链烃图特征和热力学性质. 化学学报, 1983, 41( 10) : 884~ 894
4 杨林. 酚的拓扑指数在色谱分析中的应用. 化学通报, 2000, 63( 6) : 50~ 52
5  堵锡华, 冯长君. 一种新的拓扑指数0X( 1X) 与气相色谱保留指数的相关性. 分析化学, 2001,29( 3) : 330~ 332
6 堵锡华. 拓扑指数mJ 与有机物毒性的相关性. 环境化学, 2001, 20( 2) : 151~ 156

Memo

Memo:

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Common functions

Last Update: 2002-04-30