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Molecules

Title:		Using variable and fixed topological indices for the prediction of reaction rate constants of volatile unsaturated hydrocarbons with OH radicals
Author(s):		Pompe M; Veber M; Randic M; Balaban AT;
Address:		"Faculty of Chemistry and Chemical Technology, University of Ljubljana, Askerceva 5, 1000 Ljubljana, Slovenia. matevz.pompe@uni-lj.si"
Journal Title:		Molecules
Year:		2004
Volume:		20041231
Issue:		12
Page Number:		1160 - 1176
DOI:		10.3390/91201160
ISSN/ISBN:		1420-3049 (Electronic) 1420-3049 (Linking)
Abstract:		"Volatile organic compounds (VOCs) play an important role in different photochemical processes in the troposphere. In order to predict their impact on ozone formation processes a detailed knowledge about their abundance in the atmosphere as well as their reaction rate constants is required. The QSPR models were developed for the prediction of reaction rate constants of volatile unsaturated hydrocarbons. The chemical structure was encoded by constitutional and topological indices. Multiple linear regression models using CODESSA software was developed with the RMS(CV) error of 0.119 log units. The chemical structure was encoded by six topological indices. Additionally, a regression model using a variable connectivity index was developed. It provided worse cross-validation results with an RMS(CV) error of 0.16 log units, but enabled a structural interpretation of the obtained model. We differentiated between three classes of carbon atoms: sp2-hybridized, non-allylic sp3-hybridized and allylic sp3-hybridized. The structural interpretation of the developed model shows that most probably the most important mechanisms are the addition to multiple bonds and the hydrogen atom abstraction at allylic sites"
Keywords:		"Hydrogen Bonding Hydroxyl Radical/*chemistry Linear Models *Models, Chemical Polycyclic Aromatic Hydrocarbons/*chemistry Predictive Value of Tests Quantitative Structure-Activity Relationship Software;"
Notes:		"MedlinePompe, Matevz Veber, Marjan Randic, Milan Balaban, Alexandru T eng Comparative Study Research Support, Non-U.S. Gov't Validation Study Switzerland 2007/11/17 Molecules. 2004 Dec 31; 9(12):1160-76. doi: 10.3390/91201160"