Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting

AUTOR(ES)

Elvas-Leitão, Ruben A.

FONTE

J. Braz. Chem. Soc.

DATA DE PUBLICAÇÃO

2016-11

RESUMO

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 ºC. 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.

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