Aqueous solubility is an important property for conducting chemical reactions of the compound. In this research, we develop several machine learning models predicting aqueous reaction molecules. The open public dataset, AqSolDB, was used model development which contains 9982 data on molecule solubility. Several regression were trained dataset and their performance evaluated using mean absolute ...

A systematic density functional theory (DFT) analysis has been carried out to obtain information at the molecular level on the key parameters related to efficient SO2 capture by ionic liquids (ILs). A set of 55 ILs, for which high gas solubility is expected, has been selected. SO2 solubility of ILs was firstly predicted based on the COSMO-RS (Conductor-like Screening Model for Real Solvents) me...

The aqueous solubility (logW) and n-octanol/water partition coefficient (logP(OW)) are important properties for pharmacology, toxicology and medicinal chemistry. Based on an understanding of the dissolution process, the frontier orbital interaction model was suggested in the present paper to describe the solvent-solute interactions of organohalogen compounds and a general three-parameter model ...

We present a molecular dynamics simulation method for the computation of solubility organic crystals in solution. The is calculated based on equilibrium free energy difference between solvated solute and its crystallized state at crystal surface kink site. To efficiently sample growth dissolution process, we have carried out well-tempered metadynamics simulations with collective variable that c...