QSPR modeling of flash points: An update

被引：101

作者：

Katritzky, Alan R. ^{[1
]}

Stoyanova-Slavova, Iva B.

Dobchev, Dimitar A.

Karelson, Mati

机构：

[1] Univ Florida, Ctr Heterocycl Compounds, Dept Chem, Gainesville, FL 32611 USA

[2] Tallinn Univ Technol, Inst Chem, EE-19086 Tallinn, Estonia

[3] Univ Tartu, Dept Chem, EE-51014 Tartu, Estonia

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2007年 / 26卷 / 02期

关键词：

flash point; QSPR; BLMR; CODESSA PRO; artificial neural networks;

D O I：

10.1016/j.jmgm.2007.03.006

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic Compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The results are discussed in the light of the main factors that influence the property under investigation and its modeling. (c) 2007 Elsevier Inc. All rights reserved.

引用

页码：529 / 536

页数：8

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