QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm

Water solubility is an important factor in environmental and toxicological science because it determines the mobility, bioavailability, and potential for absorption by living organisms. Higher solubility often correlates with greater environmental mobility, and toxicity is often inversely related to solubility. In this work, the solubility of 4453 compounds in water was examined using quantitative structure-property relationships (QSPR). The effectiveness of the Monte Carlo method, the correlation intensity index (CII), and the Las Vegas algorithm for developing organic compound solubility models is assessed using CORAL software. Both factors (CII and the Las Vegas algorithm) have been shown to improve the statistical quality of the model set for the calibration and validation sets. The average coefficient of determination for the validation set is 0.94 ± 0.01.