QSPR Modelling of Potentiometric HCO3−/Cl− Selectivity for Polymeric Membrane Sensors

Abstract

Since the development process of new sensors is long and tedious, it would be very helpful to develop a model that could predict sensor properties based on active compound structure without the actual synthesis and characterization of the corresponding sensors. In this work, the model for the prediction of logK (HCO3−/Cl−) was constructed based on 40 ligand structures suggested in the literature for carbonate sensing. Substructural molecular fragments (SMF) were used to describe the structure of compounds, where fragments were considered as sequences of bonds and atoms. The projection on latent structures (PLS) method was used to calculate the regression model.