Predicting temperature dependent solubility of organic crystals - the influence of solid state information and descriptor selection

A newly published open access publication (J Cheminform (2018) 10: 44) from ADDoPT researchers at the University of Leeds looks into the use of solid state descriptors to build upon published statistical models of the temperature dependence of aqueous solubility of organic, crystalline materials. Predicting the equilibrium solubility of such materials across a full range of relevant temperatures is crucial to the digital design of manufacturing unit operations in the chemical industries

Whilst none of the solid state descriptors evaluated (lattice energies or 3D descriptors calculated from crystal structures or melting point data) were ultimately found to greatly improve the best direct predictions of temperature dependent solubility or the related enthalpy of solution endpoint, the authors suggest that their findings may, in part, reflect limitations in the descriptors calculated from crystal structures and, more generally, the limited availability of polymorph specific data.

The paper  presents curated temperature dependent solubility and enthalpy of solution datasets, integrated with molecular and crystal structures, which will be of utility in future investigations.

For further information on this work, please contact Elaine Martin or Richard Marchese Robinson at the School of Chemical Engineering, University of Leeds.

Go to full ADDoPT project publications list.