TY - JOUR ID - 248528 TI - A Quantitative Structure–Property Relationship Study on Cerium(III) Complexes with Ionophores Applied in Lanthanoid Sensors JO - Analytical and Bioanalytical Electrochemistry JA - ABEC LA - en SN - - AU - Kiani-anboui, Roya AD - Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran Y1 - 2021 PY - 2021 VL - 13 IS - 3 SP - 423 EP - 435 KW - QSPR KW - Complex stability constant KW - Cerium-selective electrode KW - genetic algorithm KW - Multiple Linear Regression DO - N2 - Since the selectivity of an ion selective sensor is directly related to the stability constants of ion–ionophore complexes, we predicted the complexation stability (K) of cerium ions with different ionophores by the quantitative structure–property relationship model. Genetic algorithm (GA) feature selection approach was selected to choose the proper molecular descriptors which were then subjected to multiple linear regression (MLR) for prediction of the log K. The predictive ability of the built genetic algorithm-multiple linear regression (GA-MLR) model was evaluated using Leave-one-out cross-validation, Leave-group-out cross-validation, Y-randomization, and test set compounds. Statistical parameters of the model (R2train=0.852, Q2LOO= 0.813, and Q2LGO=0.777) indicated the ability of the GA-MLR model to predict the response of ionophores in cerium-selective sensors based on complex stability constants. Also, the applicability domain of the model was analyzed by the Williams plot. Based on this study, some key features are identifiable to appraise the selectivity of cerium sensors that can be used to design new selectophores. UR - https://www.abechem.com/article_248528.html L1 - https://www.abechem.com/article_248528_65dd7c5187d16f5ec84cb03f54b9f8d4.pdf ER -