Predicting Corrosion Inhibition Effectiveness by Molecular Descriptors of Weighted Chemical Graphs

Corrosion inhibitors are chemical substances used to alleviate the process of corrosion. The efficiency of a corrosion inhibitor is determined by a corrosion inhibition effectiveness (IE). It can be calculated based on the experimentally obtained measures. The aim of this paper is to predict corrosion inhibition effectiveness from the molecular descriptors (topological indices). Since corrosion inhibitors are heteroatomic molecules, we use weighted molecular graphs to model them. Various distance-, degree-, and eigenvalue-based topological indices of weighted molecular graphs are calculated. Moreover, correlations between these topological indices and corrosion inhibition effectiveness are examined. Finally, the topological indices that are the best predictors of corrosion inhibition effectiveness are applied to obtain linear regression models.