Fighting collinearity in QSPR equations for solution kinetics with the Monte Carlo method and total weighting

Abstract

A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00°C. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process.