Corrosion Inhibition Efficiency of Thiophene Derivatives on Mild Steel: A QSAR Model

摘要

A quantitative structure activity relationship (QSAR) model was built using Interval Partial LeastSquares and Partial Least Squares (IPLS-PLS) regression for the prediction of corrosion inhibitionefficiency of thiophene derivatives. Eleven compounds with their activity expressed as percentageinhibition efficiency (%IE) were obtained and divided into a training set (ntrn = 7) and test set (ntes= 4).Molecular descriptors were generated using Dragon software and the important relevant descriptorswere selected using an objective variable selection followed by subjective variable selection usingIPLS. Several models were built using PLS regression and the models were evaluated using statistical2 significance characterization, r and root mean square error calibration (RMSEC). The robustness,accuracy and predictive ability of the models were carried out using external and internal cross2 validation using regression coefficient cross validation (r cv) and regression coefficient prediction2 (r pred). The values were calculated and found to be > 0.5 and 0.8 respectively for the first and second2 model and for the external validation the values are found to be > 0.6 and 0.5 respectively and the rvalue was found to be > 0.9. Application of the built model to calculate the theoretical %IE wasobtained and is closer to the %IE experimental. The result showed the predictive ability of the modelwas good and can be used to design a similar group of compounds with corrosion inhibition efficiency.