Pushing the limits of solubility prediction via quality-oriented data selection

Accurate prediction of the solubility of chemical substances in solvents remains a challenge. The sparsity of high-quality solubility data is recognized as the biggest hurdle in the development of robust data-driven methods for practical use. Nonetheless, the effects of the quality and quantity of data on aqueous solubility predictions have not yet been scrutinized. In this study, the roles of the size and the quality of datasets on the performances of the solubility prediction models are unraveled, and the concepts of actual and observed performances are introduced. In an effort to curtail the gap between actual and observed performances, a quality-oriented data selection method, which evaluates the quality of data and extracts the most accurate part of it through statistical validation, is designed. Applying this method on the largest publicly available solubility database and using a consensus machine learning approach, a top-performing solubility prediction model is achieved.

Solubility predictions through LSBoost for supercritical carbon dioxide in ionic liquids

The LSBoost model is developed to predict the solubility of supercritical carbon dioxide in 24 ionic liquids by using critical properties and biphasic system parameters as descriptors. The model is highly accurate and stable.

New experimental melting properties as access for predicting amino-acid solubility

New experimental melting properties combined with PC-SAFT allow quantitative solubility predictions of amino acids in water.

Simulation and Prediction of Solubility for the Quaternary System Containing Lithium, Sodium, Magnesium and Chloride at 273.15 K

Solubilities of the quaternary system containing lithium, sodium, magnesium and chloride at 273.15 K were calculated using Pitzer ion-interaction model and its extended HW model. The values of the Pitzer single-salt parameters β(0), β(1), β(2) and Cφ for LiCl, NaCl, and MgCl2, the mixed ion-interaction parameters θLi,Mg, θLi,Na, θNa,Mg, ψLi,Mg,Cl, ψLi,Na,Cl and ψNa,Mg,Cl, and the Debye–Hückel parameter Aφ in the quaternary system at 273.15K were derived. Based on the Jänecke indexes, the phase diagram was plotted. This study affords the necessary parameters for solubility predictions of complicated systems and establishes a theoretical basis for the separation of these valuable minerals from salt lake brine.