The Estimation of Biologically and Environmentally Relevant Properties of Organic Compounds

Persistent Link:
http://hdl.handle.net/10150/556008
Title:
The Estimation of Biologically and Environmentally Relevant Properties of Organic Compounds
Author:
Admire, Brittany
Issue Date:
2015
Publisher:
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:
text; Electronic Dissertation
Keywords:
Environmental Pollutants; Melting Point; Physicochemical Properties; Solubility; Pharmaceutical Sciences; Biphenyls
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Graduate College; Pharmaceutical Sciences
Degree Grantor:
University of Arizona
Advisor:
Yalkowsky, Samuel H.

Full metadata record

DC FieldValue Language
dc.language.isoen_USen
dc.titleThe Estimation of Biologically and Environmentally Relevant Properties of Organic Compoundsen_US
dc.creatorAdmire, Brittanyen
dc.contributor.authorAdmire, Brittanyen
dc.date.issued2015en
dc.publisherThe University of Arizona.en
dc.rightsCopyright © 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.en
dc.description.abstractThe 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.en
dc.typetexten
dc.typeElectronic Dissertationen
dc.subjectEnvironmental Pollutantsen
dc.subjectMelting Pointen
dc.subjectPhysicochemical Propertiesen
dc.subjectSolubilityen
dc.subjectPharmaceutical Sciencesen
dc.subjectBiphenylsen
thesis.degree.namePh.D.en
thesis.degree.leveldoctoralen
thesis.degree.disciplineGraduate Collegeen
thesis.degree.disciplinePharmaceutical Sciencesen
thesis.degree.grantorUniversity of Arizonaen
dc.contributor.advisorYalkowsky, Samuel H.en
dc.contributor.committeememberYalkowsky, Samuel H.en
dc.contributor.committeememberMansour, Heidi M.en
dc.contributor.committeememberMayersohn, Michaelen
dc.contributor.committeememberMyrdal, Paul B.en
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