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

Quantitative structure-electrochemistry relationship (QSER) model has been used to predict and explain half-wave reduction potentials (E1/2). This method allows for the 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. The proposed methodology was validated using leave-one-out and leave-group-out cross validation using division of the available data set into training and test sets. The results illustrated that the linear techniques such as MLR combined with a successful variable selection procedure are capable to generate an efficient QSER model for predicting the E1/2s of different compounds. A model with low prediction error and good correlation coefficient was obtained (R2 calibration=0.883, R2 prediction=0.836, Q2 LOO=0.825, Q2 LGO=0.806, REP(%)=-12.98, RMSEP=0.203). This model was used for the prediction of the E1/2 values of some organic compounds which were not used in the modeling procedure.