QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network |
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Authors: | Huitao Liu Yingying Wen Feng Luan Yuan Gao Xiuyong Li |
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Institution: | (1) Department of Applied Chemistry, Yantai University, Yantai, 264005, P. R. China;(2) Yantai Inspection and Quarantine Bureau, Yantai, 264000, P. R. China |
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Abstract: | The 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.
![MediaObjects/11532_2009_33_Fig1_HTML.jpg](/content/gm7r51872757k883/MediaObjects/11532_2009_33_Fig1_HTML.jpg) |
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Keywords: | Heuristic method Radial basis function neural network (RBFNN) Quantitative structure-property relationship (QSPR) Half-wave potential Benzoxazine |
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