Estimations of Octanol Solubility, Vapor Pressure, Octanol-air Partition Coefficient, and Air-water Partition Coefficient

Persistent Link:
http://hdl.handle.net/10150/194699
Title:
Estimations of Octanol Solubility, Vapor Pressure, Octanol-air Partition Coefficient, and Air-water Partition Coefficient
Author:
Sepassi, Kia
Issue Date:
2007
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 United States Environmental Protection Agency was established in 1970 to control, limit, and regulate pollutant entry into the environment. The primary sources of pollutants are motor vehicle emissions, chemical plants, production factories, land fills, and natural or man-made catastrophes. Persistent organic pollutants have been known to cause such aliments as cancer, respiratory disease, and birth defects. These compounds can also cause irreversible environmental effects such as ozone depletion.The amounts of pollutants in air, water, soil, and organic matter can be correlated with the octanol solubility, vapor pressure, octanol-air partition coefficient, and air-water partition coefficient. The estimation of physical properties plays an important role in understanding the fate of organic pollutants. Although it is more desirable to measure such properties, their estimations can be of great importance in conserving resources and minimizing exposure.In this dissertation new equations for the estimation of these properties are generated. This is accomplished without the use of fitted parameters or regression analysis. The only experimental input parameters are the transition temperatures. The transition properties were estimated from molecular structure. The average absolute errors for the estimated properties are less than one log unit from the experimental values.
Type:
text; Electronic Dissertation
Keywords:
Pharmaceutical Sciences
Degree Name:
PhD
Degree Level:
doctoral
Degree Program:
Pharmaceutical Sciences; Graduate College
Degree Grantor:
University of Arizona
Advisor:
Yalkowsky, Samuel H
Committee Chair:
Yalkowsky, Samuel H

Full metadata record

DC FieldValue Language
dc.language.isoENen_US
dc.titleEstimations of Octanol Solubility, Vapor Pressure, Octanol-air Partition Coefficient, and Air-water Partition Coefficienten_US
dc.creatorSepassi, Kiaen_US
dc.contributor.authorSepassi, Kiaen_US
dc.date.issued2007en_US
dc.publisherThe University of Arizona.en_US
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_US
dc.description.abstractThe United States Environmental Protection Agency was established in 1970 to control, limit, and regulate pollutant entry into the environment. The primary sources of pollutants are motor vehicle emissions, chemical plants, production factories, land fills, and natural or man-made catastrophes. Persistent organic pollutants have been known to cause such aliments as cancer, respiratory disease, and birth defects. These compounds can also cause irreversible environmental effects such as ozone depletion.The amounts of pollutants in air, water, soil, and organic matter can be correlated with the octanol solubility, vapor pressure, octanol-air partition coefficient, and air-water partition coefficient. The estimation of physical properties plays an important role in understanding the fate of organic pollutants. Although it is more desirable to measure such properties, their estimations can be of great importance in conserving resources and minimizing exposure.In this dissertation new equations for the estimation of these properties are generated. This is accomplished without the use of fitted parameters or regression analysis. The only experimental input parameters are the transition temperatures. The transition properties were estimated from molecular structure. The average absolute errors for the estimated properties are less than one log unit from the experimental values.en_US
dc.typetexten_US
dc.typeElectronic Dissertationen_US
dc.subjectPharmaceutical Sciencesen_US
thesis.degree.namePhDen_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplinePharmaceutical Sciencesen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorYalkowsky, Samuel Hen_US
dc.contributor.chairYalkowsky, Samuel Hen_US
dc.contributor.committeememberMayersohn, Michaelen_US
dc.contributor.committeememberMyrdal, Paul B.en_US
dc.identifier.proquest2002en_US
dc.identifier.oclc659747583en_US
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