Modeling corrosion inhibition of iron in acid medium by genetic function approximation method: A QSAR model

Abstract

The QSAR approach is becoming more desirable for predicting of corrosion inhibition properties. The inhibition efficiency of organic compounds is dependent on many basic molecular descriptors include: dipole moments, molecular surface area, molecular volume, electronic parameters as EHOMO (highest occupied molecular orbital energy); ELUMO (lowest unoccupied molecular orbital energy); energy gap (ELUMO-EHOMO). A genetic function approximation method was used to run the regression analysis and establish correlation's between different types of descriptors and measured corrosion inhibition efficiency for 1,3-pyrimidine derivatives. A QSAR equation was developed and used to predict the corrosion inhibition efficiency for 14 pyrimidine derivatives. The prediction of corrosion efficiencies of these compounds nicely matched the experimental measurements. © 2011 Elsevier Ltd.