The Estimation of Biologically and Environmentally Relevant Properties of Organic Compounds
Issue Date
2015Keywords
Environmental PollutantsMelting Point
Physicochemical Properties
Solubility
Pharmaceutical Sciences
Biphenyls
Advisor
Yalkowsky, Samuel H.Metadata
Show full item recordPublisher
The University of Arizona.Rights
Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.Abstract
The UPPER (Unified Physicochemical Property Estimation Relationships) model uses additive and non-additive parameters to estimate 21 biologically and environmentally important physicochemical properties of organic compounds. Thermodynamically sound relationships are used to predict boiling and melting points, aqueous and octanol solubilities, vapor pressure and the air-octanol, air-water and octanol-water partition coefficients. These properties determine the distribution and fate of organic compounds in biological and environmental systems. The model has been validated on a data set of 2000 hydrocarbons and polyhalogenated hydrocarbons, provides a simple and accurate method to predict the properties studied.Type
textElectronic Dissertation
Degree Name
Ph.D.Degree Level
doctoralDegree Program
Graduate CollegePharmaceutical Sciences