QSPR models for prediction of half wave potentials of some chlorinated organic compounds using SR-PLS and GA-PLS methods

Abstract

The half-wave reduction potential is an important electrochemical property used for the characterization of organic compounds. This property, which is a characteristic constant for a reversible oxidation-reduction system, can be useful for predicting electrochemical properties of other organic compounds. In this work, quantitative structure-property relationship (QSPR) models have been introduced for estimating polarographic half-wave reduction potentials of 21 chlorinated organic compounds. Two QSPR models have been developed based on genetic algorithm-partial least squares (GA-PLS) and stepwise regression-partial least squares (SR-PLS) to predict half-wave potentials (E 1/2 ) of some chlorinated organic compounds. Variable selection is very important for QSPR modelling. In the present study, two selection variables methods were compared to choose molecular descriptors for the construction of a model by the PLS method. Both GA-PLS and SR-PLS methods resulted in accurate prediction, with more accurate results obtained by the GA-PLS model. The respective root mean square error of the prediction set obtained by the GA-PLS and SR-PLS models were 0.082 and 0.1302.

Quantitative Structure-Retention Index Relationship (QSRIR) Study of Monomethylalkanes on the Methylsilicone OV-1 Stationary Phase

“…In recent yeares, several QSAR and QSPR models have been used based on both linear and non-linear methods that aimed to predict different activities and properties [60][61][62][63][64][65][66][67][68][69][70][71] .…”

Exploring Novel QSRRs for Simulation of Gas Chromatographic Retention Indices of Diverse Sets of Terpenoids inPistacia LentiscusL. Essential Oil Using Stepwise and Genetic Algorithm Multiple Linear Regressions

“…MLRs solely or in combination with selection techniques (such as stepwise SW-MLR) have been widely used for forecasting purpose in the various fields such as electrochemistry [10][11] , chromatography [12][13] , drugs 14 , economics 15 , and biology 16 . In SW-MLR, at each step, the independent variable is entered to the model equation if it has the smallest probability of F variables already in the regression equation and are removed if their probability of F becomes sufficiently large.…”

Linear and Nonlinear QSAR Study of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 Inhibitors

“…Quantitative structure-activity/property relationship (QSAR/QSPR) was used for correlation of different activities and properties to characteristics of molecular structures. In recent years, several QSAR and QSPR models based on both linear and nonlinear methods that aimed to predict different activities and properties were used [20][21][22][23][24][25][26][27][28][29][30]. The reliable prediction of inhibition of CDK2 has an important role in medicinal researches.…”