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2.5.1. Theoretical Evaluation

AP Artemis Palamidi
AK Afroditi Kapourani
EC Evi Christodoulou
PK Panagiotis A. Klonos
KK Konstantinos N. Kontogiannopoulos
AK Apostolos Kyritsis
DB Dimitrios N. Bikiaris
PB Panagiotis Barmpalexis
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Hansen solubility parameters (HSP) calculated based on the Hoftyzer-Van Krevelen (HVK) group contribution method, were used in order to theoretically evaluate the miscibility of PVA with the prepared polyesters. Based on this approach, the total solubility parameter (δt) of a molecule describes its ability to interact with other molecules based on the contributions of molar volume (V), dispersion (Fd), polar (Fp) and hydrogen bonding (Eh) forces according to the following equations [30]:

where, δd, δp, and δh are the partial solubility parameters for intermolecular dispersion, polar, and hydrogen bonding forces, respectively.

In addition to HSP, the miscibility of compounds was also evaluated theoretically via MD simulations. Using this approach, the miscibility of compounds is evaluated in the melt, instead of 25 °C, which is crucial in melt-based pharmaceutical processes. Details on the methodology followed for MD simulations are given in Section 2.9.

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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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