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

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 actual synthesis characterization corresponding sensors. In this work, for prediction logK (HCO3−/Cl−) was constructed 40 ligand structures suggested in literature carbonate sensing. Substructural molecular fragments (SMF) were used describe compounds, where considered as sequences bonds atoms. The projection latent (PLS) method calculate regression model.