Quantitative Structure−Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network

1999 ◽  
Vol 39 (3) ◽  
pp. 491-507 ◽  
Author(s):  
John Tetteh ◽  
Takahiro Suzuki ◽  
Ed Metcalfe ◽  
Sian Howells
Keyword(s):  
Neural Network ◽  
Radial Basis Function ◽  
Basis Function ◽  
Boiling Point ◽  
Flash Point ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Radial Basis ◽  
Quantitative Structure Property Relationships

scholarly journals QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network

2009 ◽  
Vol 7 (3) ◽  
pp. 439-445 ◽  
Author(s):  
Huitao Liu ◽  
Yingying Wen ◽  
Feng Luan ◽  
Yuan Gao ◽  
Xiuyong Li
Keyword(s):  
Neural Network ◽  
Radial Basis Function ◽  
Organic Compounds ◽  
Basis Function ◽  
Heuristic Method ◽  
Reactivity Index ◽  
Structural Factors ◽  
Structure Property ◽  
Half Wave ◽  
Radial Basis

AbstractThe half-wave potential (E1/2) is an important electrochemical property of organic compounds. In this work, a quantitative structure-property relationship (QSPR) analysis has been conducted on the half-wave reduction potential (E1/2) of 40 substituted benzoxazines by means of both a heuristic method (HM) and a non-linear radial basis function neural network (RBFNN) modeling method. The statistical parameters provided by the HM model (R2 =0.946; F=152.576; RMSCV=0.0141) and the RBFNN model (R2=0.982; F=1034.171 and RMS =0.0209) indicated satisfactory stability and predictive ability. The obtained models showed that benzoxazines with larger Min valency of a S atom (MVSA), lower Relative number of H atom (RNHA) and Min n-n repulsion for a C-H bond (MnnRCHB) and Minimal Electrophilic Reactivity Index for a C atom (MERICA) can be more easily reduced. This QSPR approach can contribute to a better understanding of structural factors of the organic compounds that contribute to the E1/2, and can be useful in predicting the E1/2 of other compounds.

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