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

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.

Plot of predicted inhibition and residuals versus measured corrosion inhibition.Figure optionsDownload as PowerPoint slideResearch highlights
► The genetic function approximation algorithm is used to construct a QSAR model.
► QSAR used to predict the inhibition efficiency for 14 pyrimidine derivatives.
► The predicted inhibition efficiencies nicely matched the experimental measurements.
► Reactivity of the inhibitors was studied by quantum-chemical calculations.