Abstract
Developing a potentiometric sensor with required target properties is a challenging task. This work explores the potential of quantitative structure-property relationship (QSPR) modeling in the prediction of potentiometric selectivity for plasticized polymeric membrane sensors based on newly synthesized ligands. As a case study, we have addressed sensors with selectivity towards carbonate—an important topic for environmental and biomedical studies. Using the logKsel(HCO3−/Cl−) selectivity data on 40 ionophores available in literature and their substructural molecular fragments as descriptors, we have constructed a QSPR model, which has demonstrated reasonable precision in predicting selectivities for newly synthesized ligands sharing similar molecular fragments with those employed for modeling.
Highlights
Academic Editor: Nicole Jaffrezic-Ionophore-based ion-selective sensors are widely employed for quantification of ionic composition in a variety of samples [1,2]
The sensor membrane phase formed by the plasticized polymer is very hydrophobic, so it is difficult for hydrophilic ions to cross the phase boundary, and ensuring the selectivity of polymer sensors that differ from the Hoffmeister series is a major challenge
Considering the small number of papers reporting on the successful development of carbonate potentiometric sensors and in order to extend the dataset with additional entries, we have included several ionophores showing poor carbonate selectivity
Summary
Ionophore-based ion-selective sensors are widely employed for quantification of ionic composition in a variety of samples [1,2]. The number of ionophores proposed for determination of various inorganic ions is rather large and growing. It is noteworthy that the number of ionophores proposed for cations is much higher than that for anions. This relates to the difficulty of developing selective ligands for anion binding: inorganic anions, as compared to cations, are characterized by lower chargeto-radius ratios and a large variety of geometries, and the forms of anion existence in the solution strongly depend on pH [4]. The sensor membrane phase formed by the plasticized polymer is very hydrophobic, so it is difficult for hydrophilic ions to cross the phase boundary, and ensuring the selectivity of polymer sensors that differ from the Hoffmeister series is a major challenge
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