QSPR Studies on the Prediction of Physicochemical Properties using MSEP

초록

It is necessary to predict various physicochemical properties of organic molecules and high energy density materials (HEDMs) before selecting candidates for synthesis. In our lab, we developed an efficient QSPR method using various descriptors for the purpose (See Figure 1). [1] Especially, three-dimensional descriptors are important in deriving successful objective functions. In our MSEP method, 3D descriptors were derived from the electrostatic potentials calculated on the van der Waals molecular surface of molecules. This method could predict physicochemical properties of organic molecules [1], solid densities [2] and impact sensitivities [3] of HEDMs to a reasonable accuracy. However, the object functions derived from these work may not applicable to the molecules that are very different from those in the training set molecules. To solve the problems associated with scalability and to seek further application of MSEP method, we have selected two properties that have extensive experimental data – sublimation enthalpy and impact sensitivity – for further study and the preliminary results will be presented.