QSPR Modeling of Potentiometric Mg2+/Ca2+ Selectivity for PVC‐plasticized Sensor Membranes,Electroanalysis

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QSPR Modeling of Potentiometric Mg2+/Ca2+ Selectivity for PVC‐plasticized Sensor Membranes
Electroanalysis ( IF 2.7 ) Pub Date : 2020-01-13 , DOI: 10.1002/elan.201900648
Ekaterina Martynko ₁ , Vitaly Solov'ev ₂ , Alexandre Varnek ₃ , Andrey Legin ₁ , Dmitry Kirsanov ₁

Affiliation

The development of novel ionophores for ion‐selective sensors is a time‐consuming and tedious process requiring synthesis of candidate substances, preparation of plasticized polymeric membranes, and their thorough characterization with traditional protocols to assess sensitivity, selectivity and detection limits for target ions. The vast amount of literature data accumulated on various ion‐selective sensors allows for significant facilitation of the development through in silico experiments. In this report, we performed the feasibility study on the prediction of potentiometric Mg²⁺/Ca²⁺ selectivity for various amide ligands using quantitative structure‐property relationship (QSPR) modeling. The approach proved to be promising for ionophore screening purposes with achieved precision in prediction of the selectivity coefficient logK(Mg²⁺/Ca²⁺) of 0.5 in the range from −1.7 to +2.3. The study also shows a route for prediction of new potential ionophores with high selectivity values.

中文翻译：

PVC增塑传感器膜电位Mg2 + / Ca2 +选择性的QSPR建模

用于离子选择传感器的新型离子载体的开发是一个耗时且乏味的过程，需要合成候选物质，制备增塑的聚合物膜，并利用传统方案对其进行全面表征，以评估目标离子的灵敏度，选择性和检测极限。在各种离子选择传感器上积累的大量文献数据可以通过计算机模拟实验显着促进开发。在本报告中，我们进行了电位计Mg ²⁺ / Ca ²⁺预测的可行性研究使用定量结构-性质关系（QSPR）模型对各种酰胺配体的选择性事实证明，该方法可用于离子载体筛选，其预测选择性系数logK（Mg ²⁺ / Ca ²⁺）在-1.7至+2.3范围内为0.5时具有很高的精度。研究还显示了预测具有高选择性值的新潜在离子载体的途径。

更新日期：2020-01-13

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