(103f) Systems Approaches to Predict the Aqueous Solubility of Quinone Molecules for Flow Battery Applications
The present work focuses on identifying generic correlations to predict the solvation free-energy of Quinone derivatives  using the structural features of the molecules. One approach is to identify the solvation free-energy through group contribution method. Group contribution methods involve two steps. The contribution of each fragment of a structure is first identified using linear regression from the available data. Then the fragments of the given test molecule is counted and the end property is evaluated. Another approach is to predict solvation free-energy using Quantitative Structural Property Relationship (QSPR) methods. QSPR approach involves three steps. First step is to identify the structural features that can affect solvation free-energy such as polar surface area, refractivity etc. Then a linear/nonlinear relationship between the structural features and end property is identified. Finally, the structural feature values for the given test molecule is obtained and the end property is evaluated using the identified relationship. These relationships help in further exploring novel Quinone derivatives having higher aqueous solubilities.
 S. Er, C. Suh, M. P. Marshak, and A. Aspuru-Guzik, âComputational design of molecules for an all-quinone redox flow battery,â Chem. Sci., vol. 6, no. 2, pp. 885â893, 2015.