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

《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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Memo

Memo:
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Last Update: 2002-04-30