Quantitative Structure-Electrochemistry Relationship (QSER) Study for Prediction of Half-Wave Reduction Potentials of Some Organic Compounds

Quantitative structure-electrochemistry relationship (qser) model has beenused to predict and explain half-wave reduction potentials (e1/2). this method allows forthe prediction of e1/2s in a variety of organic compounds based on their structures alone.stepwise multiple linear regression (mlr) was performed to build the model. theproposed methodology was validated using leave-one-out and leave-group-out crossvalidation using division of the available data set into training and test sets. the resultsillustrated that the linear techniques such as mlr combined with a successful variableselection procedure are capable to generate an efficient qser model for predicting thee1/2s of different compounds. a model with low prediction error and good correlationcoefficient was obtained (r2calibration=0.883, r2prediction=0.836, q2loo=0.825,q2lgo=0.806, rep(%)=-12.98, rmsep=0.203). this model was used for the predictionof the e1/2 values of some organic compounds which were not used in the modelingprocedure.