Exploratory and machine learning analysis of the stability constants of HgII- triazene ligands complexes

Abstract

Knowing stability constants for the complexes HgII with extracting ligands is very important from environmental and therapeutic standpoints. Since the selectivity of ligands can be stated by the stability constants of cation–ligand complexes, quantitative structure–property relationship (QSPR) investigations on binding constant of HgII complexes were done. Experimental data of the stability constants in ML2 complexation of HgII and synthesized triazene ligands were used to construct and develop QSPR models. Support vector machine (SVM) and multiple linear regression (MLR) have been employed to create the QSPR models. The final model showed squared correlation coefficient of 0.917 and the standard error of calibration (SEC) value of 0.141 log K units. The proposed model presented accurate prediction with the Leave-One-Out cross validation ( Q LOO 2 = 0.756) and validated using Y-randomization and external test set. Statistical results demonstrated that the proposed models had suitable goodness of fit, predictive ability, and robustness. The results revealed the importance of charge effects and topological properties of ligand in HgII - triazene complexation.