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

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Estimations of Octanol Solubility, Vapor Pressure, Octanol- Air Partition Coefficient, and Air-Water Partition Coefficient Estimations of Octanol Solubility, Vapor Pressure, Octanol- air Partition Coefficient, and Air-water Partition Coefficient Item Type text; Electronic Dissertation Authors Sepassi, Kia 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. Download date 28/09/2021 06:55:37 Link to Item http://hdl.handle.net/10150/194699 ESTIMATIONS OF OCTANOL SOLUBILITY, VAPOR PRESSURE, OCTANOL -AIR PARTITION COEFFICIENT, AND AIR -WATER PARTITION COEFFICIENT By Kia Sepassi ___________________________ Copyright © Kia Sepassi 2007 A Dissertation Submitted to the Faculty of the DEPARTMEN T OF PHARMACEUTICAL SCIENCES In Partial Fulfillment of the Requirements For the degree of DOCTOR OF PHILOSOPHY In the Graduate College THE UNIVERSITY OF ARIZONA 2007 2 THE UNIVERSITY OF ARIZONA GRADUATE COLLEGE As members of the Dissertation Committe e, we certify that we have read the dissertation prepared by Kia Sepassi entitled Estimations of Octanol Solubility, Vapor Pressure, Octanol -air Partition Coefficient, and Air -water Partition Coefficient and recommend that it be accepted as fulfill ing the dissertation requirement for the Degree of Doctor of Philosophy _______________________________________________________________________ Date: 01 -23 -2007 Samuel H. Yalkowsky, Ph.D. ___________________________________________________________ ____________ Date: 01 -23 -2007 Michael Mayersohn, Ph.D. _______________________________________________________________________ Date: 01 -23 -2007 Paul B. Myrdal, Ph.D. _______________________________________________________________________ Date: _______________________________________________________________________ Date: Final approval and acceptance of this dissertation is contingent upon the candidate’s submission of the final copies of the dissertation to the Graduate Colle ge. I hereby certify that I have read this dissertation prepared under my direction and recommend that it be accepted as fulfilling the dissertation requirement. ________________________________________________ Date: 01 -23 -2007 Dissertation Director: Samuel H. Yalkowsky, Ph.D. 3 STATEMENT BY AUTHOR This dissertation has been submitted in partial fulfillment of requirements for an advanced degree at The University of Arizona and is deposited in the University Library to be made available to borrowe rs under rules of the Library. Brief quotations from this dissertation are allowable without special permission, provided that accurate acknowledgment of the source is made. Requests for permission for extended quotation from or reproduction of this manusc ript in whole or in part may be granted by the copyright holder. Kia Sepassi 4 ACKNOWLEDGEMENTS I would like to express my sincere gratitude to my advisor and mentor Dr. Samuel Yalkowsky for his guidance, commitment, and encouragement. I will always remember and cherish my time spent discussing scientific matters and philosophic issues. I would also like to thank my dissertation committee members, Dr. Michael Mayersohn and Dr. Paul Myrdal, for their many countless hours of time and advice. I would als o like to express my gratitude to my minor committee members, Dr. Scott Saavedra and Dr. James Farrell, for dedicating their time to serve on my committee. I would also like to thank my many colleagues past and present at the The University of Arizona, esp ecially Dr. Marc Tesconi for teaching me the art of dedication. Finally, I would like to thank my parents, sister, and brother for their love and continuous support. This accomplishment belongs to us all, it is especially symbolic of the sacrifices made by Mom and Dad. 5 DEDICATION To My Parents 6 TABLE OF CONTENTS LIST OF FIGURES ................................ ................................ ................................ ........... 10 LIST OF TABLES ................................ ................................ ................................ ............. 11 ABSTRACT ................................ ................................ ................................ ....................... 12 CHAPTER 1: INTRODUCTION ................................ ................................ ...................... 13 1.1 Overview ................................ ................................ ................................ ............ 13 1.2 Aims of This Study ................................ ................................ ............................ 15 CHAPTER 2: MOLAR OCTANOL SOLUBILITY OF ORGANIC SOLUTES .............. 17 2.1 Introduction ................................ ................................ ................................ ........ 17 2.2 Background ................................ ................................ ................................ ........ 17 2.2.1 Regular Solution Theory ................................ ................................ ................ 17 2.2.2 Scatchard -Hildebrand Activity Coefficient ................................ .................... 18 2.2.3 Miscibility of Liquid Solutes with Octanol ................................ ................... 19 2.2.4 Ideal Crystalline Solubility ................................ ................................ ............ 22 2.2.5 Entropy of Mel ting ................................ ................................ ......................... 22 2.2.6 Molar Octanol Solubility ................................ ................................ ............... 24 2.3 Experimental ................................ ................................ ................................ ...... 25 2.3.1 Miscibility Range ................................ ................................ ........................... 25 2.3.2 Molar Solubility ................................ ................................ ............................. 25 7 TABLE OF CONTENTS - CONTINUED 2.4 Results and Discussion ................................ ................................ ...................... 26 2.4.1 Miscibility Range ................................ ................................ ........................... 26 2.4.2 Molar Solubility ................................ ................................ ............................. 28 2.5 Conclusion ................................ ................................ ................................ ......... 30 CHAPTER 3: SATURATED VAPOR PRESSURE ................................ ........................... 31 3.1 Introduction ................................ ................................ ................................ ........ 31 3.2 Background ................................ ................................ ................................ ........ 32 3.2.1 Entropy of Melting ................................ ................................ ......................... 34 3.2.2 Entropy of Boiling ................................ ................................ ......................... 34 3.2.3 Heat Capacity Change on Melting ................................ ................................ .35 3.2.4 Heat Capacity Change on Boi ling ................................ ................................ .. 35 3.3 Experimental ................................ ................................ ................................ ...... 36 3.4 Results and Discussion ................................ ................................ ...................... 37 3.4.1 Effect of the Heat Capacity Change on Boiling ................................ ............. 37 3.4.2 Effect of the Heat Capacity Change on Melting ................................ ............ 38 3.4.3 Final Vapor Pressure Equation ................................ ................................ ....... 39 3.4.4 Temperature Depende nce of Vapor Pressure ................................ ................. 41 3.5 Conclusion ................................ ................................ ................................ ......... 43 CHAPTER 4: OCTANOL -AIR PARTITION COEFFICIENT ................................ ......... 44 8 TABLE OF CONTENTS - CONTINUED 4.1 Introduction ................................ ................................ ................................ ........ 44 4.2 Background ................................ ................................ ................................ ........ 44 4.2.1 Octanol Solubility ................................ ................................ .......................... 45 4.2.2 Saturated Vapor Pressure ................................ ................................ ............... 46 4.2.3 Octanol -air Partition Coefficient ................................ ................................ .... 46 4.3 Experimental ................................ ................................ ................................ ...... 47 4.4 Results and Discussion ................................ ................................ ...................... 47 4.4.1 Final Octanol -air Partition Coefficient Equation ................................ ........... 47 4.4 Conclusion ................................ ................................ ................................ ......... 51 CHAPTER 5: AIR -WATER PARTITION COEFFICIENT ................................ ............... 52 5.1 Introduction ................................ ................................ ...............................
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