Unified Physicochemical Property Estimation Relationships (UPPER)

• Published in: Journal of pharmaceutical sciences Vol. 103; no. 9; pp. 2710 - 2723
• Main Authors: Lian, Bo, Yalkowsky, Samuel H.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.09.2014; Elsevier Limited
• Subjects: Chemical Phenomena; drug-like properties; log P; molecular modeling; multivariate analysis; Organic Chemicals - chemistry; physicochemical properties; QSPR; Solubility; Solvents - chemistry; Thermodynamics; Transition Temperature; log P; QSPR; physicochemical properties; molecular modeling; thermodynamics; drug-like properties; solubility; multivariate analysis
• ISSN: 0022-3549; 1520-6017
• DOI: 10.1002/jps.24033

The knowledge of physicochemical properties of organic compounds becomes increasingly important in pharmaceutical sciences, chemical engineering, and other fields. In this study, we developed UPPER (Unified Physicochemical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents, and so on. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, pharmaceutically, and environmentally relevant physicochemical properties. It can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.