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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 10
BKCSDE 29(10)
October 20, 2008 

 
Title
Prediction of Thermal Decomposition Temperature of Polymers Using QSPR Methods
Author
Davood Ajloo*, Ali Sharifian, Hossein Behniafar
Keywords
Thermal decomposition temperature, Geometrical descriptors, Semi-empirical, Cross validation, Polymer
Abstract
The relationship between thermal decomposition temperature and structure of a new data set of eighty monomers of different polymers were studied by multiple linear regression (MLR). The stepwise method was used in order to variable selection. The best descriptors were selected from over 1400 descriptors including; topological, geometrical, electronic and hybrid descriptors. The effect of number of descriptors on the correlation coefficient (R) and F-ratio were considered. Two models were suggested, one model having four descriptors (R2 = 0.894, Q2cv = 0.900, F = 172.1) and other model involving 13 descriptors (R2 = 0.956, Q2cv = 0.956, F = 125.4).
Page
2009 - 2016
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