Quantitative structure-activity relationship model for prediction study of corrosion inhibition efficiency using two-stage sparse multiple linear regression

摘要

A new quantitative structure-activity relationship (QSAR) of the inhibition of mild steel corrosion in 1M hydrochloric acid using furan derivatives was developed by proposing two-stage sparse multiple linear regression. The sparse multiple linear regression using ridge penalty and sparse multiple linear regression using elastic net (SMLRE) were used to develop the QSAR model. The results show that the SMLRE-based model possesses high predictive power compared with sparse multiple linear regression using ridge penalty-based model according to the mean-squared errors for both training and test datasets, leave-one-out internal validation (Q(int)(2)=0.98), and external validation (Q(ext)(2)=0.95). In addition, the results of applicability domain assessment using the leverage approach reveal a reliable and robust SMLRE-based model. In conclusion, the developed QSAR model using SMLRE can be efficiently used in the studies of corrosion inhibition efficiency. Copyright (c) 2016 John Wiley & Sons, Ltd.