title: Efficacy of bi-component cocrystals and simple binary eutectics screening using heat of mixing estimated under super cooled conditions.
abstract: The values of excess heat characterizing sets of 493 simple binary eutectic mixtures and 965 cocrystals were estimated under super cooled liquid condition. The application of a confusion matrix as a predictive analytical tool was applied for distinguishing between the two subsets. Among seven considered levels of computations the BP-TZVPD-FINE approach was found to be the most precise in terms of the lowest percentage of misclassified positive cases. Also much less computationally demanding AM1 and PM7 semiempirical quantum chemistry methods are likewise worth considering for estimation of the heat of mixing values. Despite intrinsic limitations of the approach of modeling miscibility in the solid state, based on components affinities in liquids under super cooled conditions, it is possible to define adequate criterions for classification of coformers pairs as simple binary eutectics or cocrystals. The predicted precision has been found as 12.8% what is quite accepted, bearing in mind simplicity of the approach. However, tuning theoretical screening to such precision implies the exclusion of many positive cases and this wastage exceeds 31% of cocrystals classified as false negatives.
authors.affiliation: Chair and Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland. Electronic address: piotr.cysewski@cm.umk.pl.
authors.forename: Piotr
authors.initials: P
authors.lastname: Cysewski
mesh_terms: D055598:Chemical Phenomena; D003080:Cold Temperature; D003460:Crystallization; D006358:Hot Temperature
keywords: COSMO-RS; COSMOtherm; Cocrystals; Confusion matrix; Heat of mixing; Simple binary eutectics; Theoretical screening