QSPR modeling of azeotropic temperatures and compositions for binary azeotropes containing lower alcohols using a genetic function approximation

2019 ◽  
Vol 27 (4) ◽  
pp. 835-844 ◽  
Author(s):  
Yixin Ma ◽  
Kang Ma ◽  
Huixin Wang ◽  
Xueli Geng ◽  
Jun Gao ◽  
...  
Keyword(s):  
Function Approximation ◽  
Genetic Function Approximation ◽  
Genetic Function ◽  
Qspr Modeling

QSAR Study on Imidazole Derivatives as Corrosion Inhibitors by Genetic Function Approximation Method

2016 ◽  
Vol 850 ◽  
pp. 426-432 ◽  
Author(s):  
Sang Xiong ◽  
Jian Lin Sun ◽  
Yang Xu ◽  
Xu Dong Yan
Keyword(s):  
Corrosion Inhibition ◽  
Function Approximation ◽  
Inhibition Efficiency ◽  
Topological Descriptors ◽  
Genetic Function Approximation ◽  
Qsar Study ◽  
Zagreb Index ◽  
Imidazole Derivatives ◽  
Genetic Function ◽  
Corrosion Inhibition Efficiency

Quantitative structure and activity relationship (QSAR) method is becoming more desirable for predicting of corrosion inhibition properties. The inhibition efficiency of organic compounds is dependent on many basic molecular descriptors, including structural descriptors, thermodynamic descriptors, information content descriptors, topological descriptors as Wiener index, Zagreb index and molecular connectivity indices. A genetic function approximation approach was used to run the regression analysis and establish correlations between different types of descriptors and measured corrosion inhibition efficiency for imidazole derivatives. A QSAR equation was developed and used to predict the corrosion inhibition efficiency for 18 imidazole derivatives. The prediction of corrosion efficiencies of these compounds nicely matched the experimental measurements.

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