Predicting Solubility of Anthracene in Non-aqueous Solvent Mixtures Using a Combination of Jouyban-Acree and Abraham Models

Predicting Solubility of Anthracene in Non-aqueous Solvent Mixtures Using a Combination of Jouyban-Acree and Abraham Models

Date: August 1, 2006
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
Description: Article on predicting the solubility of anthracene in non-aqueous solvent mixtures using a combination of Jouyban-Acree and Abraham models.
Contributing Partner: UNT College of Arts and Sciences
Prediction of Toxicity, Sensory Responses and Biological Responses with the Abraham Model

Prediction of Toxicity, Sensory Responses and Biological Responses with the Abraham Model

Date: February 10, 2012
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Description: This book chapter discusses the prediction of toxicity, sensory responses and biological responses with the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Prediction of Partition Coeffecients  and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients

Prediction of Partition Coeffecients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients

Date: February 10, 2012
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Description: Book chapter on the prediction of partition coefficients and permeability of drug molecules in biological systems with Abraham model solute descriptors derived from measured solubilities and water-to-organic solvent partition coefficients.
Contributing Partner: UNT College of Arts and Sciences
Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model

Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model

Date: February 21, 2011
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Description: Book chapter on the selection of ionic liquid solvents for chemical separations based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Experimental Determination of L, Ostwald Solubility Solute Descriptor for Illegal Drugs By Gas Chromatography and Analysis By the Abraham Model

Experimental Determination of L, Ostwald Solubility Solute Descriptor for Illegal Drugs By Gas Chromatography and Analysis By the Abraham Model

Date: May 2012
Creator: Wang, Zhouxing
Description: The experiment successfully established the mathematical correlations between the logarithm of retention time of illegal drugs with GC system and the solute descriptor L from the Abraham model. the experiment used the method of Gas Chromatography to analyze the samples of illegal drugs and obtain the retention time of each one. Using the Abraham model to calculate and analyze the sorption coefficient of illegal drugs is an effective way to estimate the drugs. Comparison of the experimental data and calculated data shows that the Abraham linear free energy relationship (LFER) model predicts retention behavior reasonably well for most compounds. It can calculate the solute descriptors of illegal drugs from the retention time of GC system. However, the illegal drugs chosen for this experiment were not all ideal for GC analysis. HPLC is the optimal instrument and will be used for future work. HPLC analysis of the illegal drug compounds will allow for the determination of all the solute descriptors allowing one to predict the illegal drugs behavior in various Abraham biological and medical equations. the results can be applied to predict the properties in biological and medical research which the data is difficult to measure. the Abraham model will predict ...
Contributing Partner: UNT Libraries
Solubility Prediction of Solutes in Non-Aqueous Binary Solvent Mixtures

Solubility Prediction of Solutes in Non-Aqueous Binary Solvent Mixtures

Date: 2008
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Soltani, Somaieh; Soltanpour, Shahla; Tamizi, Elnaz & Acree, William E. (William Eugene)
Description: Article on the solubility prediction of solutes in non-aqueous binary solvent mixtures.
Contributing Partner: UNT College of Arts and Sciences
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Linear Alkanes (C5 thru C16) Based on the Abraham Model

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Linear Alkanes (C5 thru C16) Based on the Abraham Model

Date: June 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in linear alkanes (C5 thru C16) based on the Abraham model," published in QSAR & Combinatorial Science.
Contributing Partner: UNT College of Arts and Sciences
Determination of Molecular Descriptors for Illegal Drugs by Gc-fid Using Abraham Solvation Model

Determination of Molecular Descriptors for Illegal Drugs by Gc-fid Using Abraham Solvation Model

Date: December 2013
Creator: Akhter, Syeda Sabrina
Description: The Abraham solvation parameter model is a good approach for analyzing and predicting biological activities and partitioning coefficients. The general solvation equation has been used to predict the solute property (SP) behavior of drug compounds between biological barriers. Gas chromatography (GC) retention time can be used to predict molecular descriptors, such as E, S, A, B & L for existing and newly developed drug compounds. In this research, six columns of different stationary phases were used to predict the Abraham molecular descriptors more accurately. The six stationary phases used were 5% phenylmethyl polysiloxane, 6% cyanopropylphenyl 94% dimethylpolysiloxane, 5% diphenyl 95% dimethylpolysiloxane, 100% dimethylpolysiloxane, polyethylene glycol and 35% diphenyl 65% dimethylpolysiloxane. Retention times (RT) of 75 compounds have been measured and logarithm of experimental average retention time Ln(RTexp) are calculated. The Abraham solvation model is then applied to predict the process coefficients of these compounds using the literature values of the molecular descriptors (Acree Compilation descriptors). Six correlation equations are built up as a training set for each of the six columns. The six equations are then used to predict the molecular descriptors of the illegal drugs as a test set. This work shows the ability to extract molecular information from ...
Contributing Partner: UNT Libraries
Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata"

Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata"

Date: January 13, 2015
Creator: Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Description: This article gives comment to a previous article published in 'Molecular Pharmaceuticals' titled, "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata."
Contributing Partner: UNT College of Arts and Sciences
ab initio Solubility Prediction of Non-Electrolytes in Ternary Solvents Using a Combination of Jouyban-Acree and Abraham Models

ab initio Solubility Prediction of Non-Electrolytes in Ternary Solvents Using a Combination of Jouyban-Acree and Abraham Models

Date: February 1, 2008
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Hamidi, Ali A. & Acree, William E. (William Eugene)
Description: Article on the ab initio solubility prediction of non-electrolytes in ternary solvents using a combination of Jouyban-Acree and Abraham models.
Contributing Partner: UNT College of Arts and Sciences