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Papers by Michael Abraham

Journal of Pharmaceutical Sciences, 2001

The human intestinal absorption of 241 drugs was evaluated. Three main methods were used to deter... more The human intestinal absorption of 241 drugs was evaluated. Three main methods were used to determine the human intestinal absorption: bioavailability, percentage of urinary excretion of drug-related material following oral administration, and the ratio of cumulative urinary excretion of drug-related material following oral and intravenous administration. The general solvation equation developed by Abraham's group was used to model the human intestinal absorption data of 169 drugs we considered to have reliable data. The model contains ®ve Abraham descriptors calculated by the ABSOLV program. The results show that Abraham descriptors can successfully predict human intestinal absorption if the human absorption data is carefully classi®ed based on solubility and administration dose to humans. ß

Journal of Chemical Information and Modeling, 1999

Analytical Chemistry, 1988

Page 1. Anal. Chem. 1988, 60, 869-875 869 Determination of Partition Coefficients from Surface Ac... more Page 1. Anal. Chem. 1988, 60, 869-875 869 Determination of Partition Coefficients from Surface Acoustic Wave Vapor Sensor Responses and Correlation with Gas-Liquid Chromatographic Partition Coefficients Jay W. Grate ...

Sensors and Actuators B-chemical, 1991

A continual challenge in the field of chemical detection is the development of approaches to desi... more A continual challenge in the field of chemical detection is the development of approaches to designing microsensors and microsensor-based detectors with high selectivity.

Analytical Chemistry, 1995

... Wave Vapor Sensor Responses Jay W. Grate* and Samuel J. Patrash Environmental Molecular Scien... more ... Wave Vapor Sensor Responses Jay W. Grate* and Samuel J. Patrash Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 Michael H. Abraham* ... Actuators 1984, 5, 307-325. (7) Grate, JW; Wenzel, S. W.; White, RM Anal. ...

Journal of The Chemical Society-perkin Transactions 2, 1994

The solubility of 408 gaseous compounds in water at 298 K has been correlated through eqn. (i), w... more The solubility of 408 gaseous compounds in water at 298 K has been correlated through eqn. (i), where the solubility is expressed as the Ostwald solubility coefficient, L w , and the solute explanatory variables are R 2 an excess molar refraction, 2 H the dipolarity/polarizability, ...

Fundamental and Applied Toxicology, 1996

The Journal of Physical Chemistry, 1988

(27) Fendler, JH; Tundo, P. Acc. Chem. Res. 1984, 17, 3. ... (28) Fendler. J. H. J. Phvs. Chem. 1... more (27) Fendler, JH; Tundo, P. Acc. Chem. Res. 1984, 17, 3. ... (28) Fendler. J. H. J. Phvs. Chem. 1985. 89. 2730 (29j Reed, W.; Guterman: L.; Tundo, P.; Fendler, JH J. Am. Chem. Sac. 1984, 106, 1897. ... Prediction of OctanoVWater Partition Coefficients of Organic ...

Journal of Solution Chemistry, 1985

Solvents have been parameterized by scales of dipolarity/polarizability π*, hydrogen-bond donor (... more Solvents have been parameterized by scales of dipolarity/polarizability π*, hydrogen-bond donor (HBD) strength α, and hydrogen-bond acceptor strength β. Linear dependence (LSER's) on these solvent parameters are used to correlate and predict a wide variety of solvent effects, as well as to provide an analysis in terms of knowledge and theoretical concepts of molecular structural effects. Some recent applications utilizing this approach are presented. Included are analyses of solvent effects on (a) the free energies of transfer of tetraalkylammonium halide ion pairs and dissociated ions, (b) rates of nucleophilic substitution reactions, (c) the contrast in solvent effects of water (HBD) and dimethyl sulfoxide (non-HBD) on the acidities of m- and p-substituted phenols, (d) partition coefficients of non-HBD solutes between solvent bilayers, and (e) family relationships between proton transfer (and non-protonic Lewis acid) basicities and corresponding β values for monomer HBA. A comprehensive summary of LSER with references is given.

Environmental Science & Technology, 1986

Journal of Pharmaceutical Sciences, 1985

Octanol-water partition coefficents of 102 aliphatic, polychloro aliphatic, and aromatic non-hydr... more Octanol-water partition coefficents of 102 aliphatic, polychloro aliphatic, and aromatic non-hydrogen-bond donor and hydrogen-bond donor solutes are well correlated (4 = 0.989, DS = 0.175) by the equalion: logKow = 0.20 + 2.74 V/100 − 0.92π* − 3.49β, where V¯ is the molar volume (taken as the molecualr weight divided by the liquid density) and π* and β are the solvatochromic parameters that measure solute dipolarity/polarizability and hydrogen-bond acceptor basicity. A set of “ground rules” (modifications of the input parameters) are described which allow the inclusion of both aliphatic and aromatic solutes in the same correlation equation. Monomer β values (βm) are used for alcohol solutes.

Analytical Chemistry, 1992

Putlic reportinq b¢ rden for tht% collertiOn of information 1 estimated to averae i hout p 'esoo'... more Putlic reportinq b¢ rden for tht% collertiOn of information 1 estimated to averae i hout p 'esoo'ne. including the time to( reviewing instruCtiOns. search ng e.Sling data sOurces gatherinq and mantainng the data ne-ded, and completng and reviewing the COlction of intortnaton Send conments r.arding this b..rden estimate or any other aise¢t Of this colleCtiOn Of informatiOn, including suggestion$ lot reducing this burdCe to Washington Headquarter% Setvicei, 0rectorate for Information Operations and Report%. 12 IS etflerson OavE* highway. Suite 1204 Arington. VA 22202-4302, and to the Office of Management and Budget. Paperwork ReduCton Project (0704-0 188). Washinglon. DC 20S03 1. AGENCY USE ONLY (Leave blank) 2. REPORT DATE

Canadian Journal of Chemistry-revue Canadienne De Chimie, 1988

Solvent effects on a number of different processes have been surveyed, and results of the applica... more Solvent effects on a number of different processes have been surveyed, and results of the application of multiple linear regression analysis are discussed. The processes examined include examples of solubility of gases or vapours, distribution coefficients of solutes between water and a series of solvents, and solvent effects on conformational equilibria, on keto-en01 tautornerism, and on reaction rates. It is shown that two particular equations, that due to Koppel and palm and extended by Makitra and Pirig, and that due to Abraham, Kamlet, and Taft, can cope quite satisfactorily with solvent effects on these various processes. It is pointed out that interpretation of parameters obtained from equations that involve macroscopic quantities such as AG* or AGO is not necessarily straightforward, and that some model is needed in order to interpret these macroscopic quantities in terms of qicroscopic quantities that can characterise, for example, solute-solvent interactions.

Journal of Pharmaceutical Sciences, 1994

A general linear solvation energy equation has been used to analyze published partition coefficie... more A general linear solvation energy equation has been used to analyze published partition coefficients in the systems water-octanol (613 solutes), water-hexadecane (370 solutes), water-alkane (200 solutes), and water-cyclohexane (170 solutes). The descriptors used in the equation are R2, an excess molar refraction; π2H, the solute dipolarity/polarizability; πα2H and π2H, the effective solute hydrogen-bond acidity and basicity; and VX, the characteristic volume of McGowan. It is shown that the water-octanol partition coefficient is dominated by solute hydrogen-bond basicity, which favors water, and by solute size, which favors octanol, but solute excess molar refraction and dipolarity/polarizability are also significant. For the water-alkane partition coefficients, the same factors are at work, together with solute hydrogen-bond acidity as a major influence that favors water. An analysis of 288 Δlog P values shows that solute hydrogen-bond acidity is the major factor but that solute hydrogen-bond basicity and, to a lesser extent, solute dipolarity/polarizability and size are also significant factors that influence the Δlog P parameter.

Journal of Chromatography A, 1991

Abstract The general salvation equation, log VG 0 (or log L)= c+ rR 2+ s?? 2 H+ a?? 2 H+ b?? 2 H+... more Abstract The general salvation equation, log VG 0 (or log L)= c+ rR 2+ s?? 2 H+ a?? 2 H+ b?? 2 H+ l log L 16 has been used to set up a new ?? 2 H parameter of solute dipolarity-polarisability, mainly through the extensive data of McReynolds and Patte et al. Values of ...

Journal of Organic Chemistry, 1983

Seventy solvents are arranged in a ?r* scale of solvent polarities, so named because it derives f... more Seventy solvents are arranged in a ?r* scale of solvent polarities, so named because it derives from and best correlates solvatochromic effects on p -+ ?r* and K -?r* electronic spectral transitions. Solvent effects on vmax values of seven primary indicator compounds are employed in the initial construction of the ?r* scale, and correlations with 40 additional spectral indicators are used to expand and refine the data base. Standard deviations in the 47 correlation equations of umBX with solvent x* values average 0.1 1 kK, which compares well with the 0.10 kK precision limit of the solvatochromic comparison method. A number of stratagems are employed to exclude or minimize hydrogen bonding effects in determining x* values of HBA (hydrogen bond acceptor) and amphiprotic HBA-D (hydrogen bond acceptor-donor) solvents. Values of s in the solvatochromic equation, vmax = vo + SK*, show logical variations with indicator structure, lending confidence that this new solvatochromic parameter will come to serve as a convenient and meaningful indicator of the interaction of a chromophore with its cybotactic environment. Poor correlation of vmax values for Dimroth's betaine, 4-(2,4,6-triphenylpyridinium)-2,6-diphenylphenoxide with the ?r* scale is rationalized in terms of differing polarity and polarizability contributions to overall solvent effects. , of an indicator dye are of limited value Kamlet, Abboud, Taft / T * Scale of Solvent Polarities

Journal of Pharmaceutical Sciences, 1986

Molar solubilities of non-hydrogen bond donor and weak hydrogen bond donor liquid aliphatic solut... more Molar solubilities of non-hydrogen bond donor and weak hydrogen bond donor liquid aliphatic solutes in water, or the nearly equivalent quantities, Sg/Kgw, where Kgw is the gas-water partition coefficient and Sg is the solute concentration in the solute saturated vapor (Sg = Patm/24.5) are well correlated by the equation: V̄ is the solute molar volume (the molecular weight divided by the liquid density at 20°C), and π* and β are the solvatochromic parameters that are measures of solute dipolarity-polarizability and hydrogen bond acceptor basicity. The equation, which applies to liquid monofunctional aliphatic solutes is used to calculate additional new β and βm values. The βm values, which are intended to apply to self-associated compounds when acting as monomer= solutes, are: methanol, 0.42; all primary alkanols, 0.45; all secondary alkanols, 0.51; and all tertiary alkanols, 0.57.

Journal of Research in Science Teaching, 1992

The research reported in this study was designed to answer three questions: (a) What misconceptio... more The research reported in this study was designed to answer three questions: (a) What misconceptions do eighth grade students have concerning the chemistry concepts from their textbooks. (b) How is reasoning ability related to misconceptions concerning chemistry concepts. (c) How effective are textbooks in teaching an understanding of chemistry concepts? Five chemistry concepts were used in the study: chemical change, dissolution, conservation of atoms, periodicity, and phase change. Problems concerning the five concepts were given to 247 eighth-grade students in order to assess the students' degree of understanding of chemistry concepts and to identify specific misconceptions. Two pencil-and-paper Piaget-type tasks were used to assess intellectual level. A comparison of intellectual level and scores on the chemistry concepts showed moderate correlations. However, the small number of formal operational students in the sample makes these results inconclusive. A study of the level of understanding of the five chemistry concepts and the nature of the misconceptions held by students indicate a general failure of textbooks to teach a reasonable understanding of chemistry concepts.

Journal of Research in Science Teaching, 1995

Modern chemistry concepts have the particulate nature of matter at their core. Chemists explain m... more Modern chemistry concepts have the particulate nature of matter at their core. Chemists explain most phenomena in terms of atomic and molecular models. The lack of understanding of chemistry concepts may be linked to the students' inability to build complete mental models that visualize particulate behavior. With computer animation technology, dynamic and three-dimensional presentations are possible. This study explores the effect of computer animations depicting the particulate nature of matter on college students' mental models of the chemical phenomena. A Particulate Nature of Matter Evaluation Test (PNMET) instrument was used to determine the nature of the students' visualizations and, therefore, their comprehension of the chemical concept studied. Animations were used in two treatment situations: (a) as a supplement in large-group lectures, and (b) as both the lecture supplement and an assigned individual activity in a computer laboratory. These two experimental treatments were compared to a control group. Both treatment groups received significantly higher conceptual understanding scores on the PNMET than did the control group. This increased understanding may be due to the superiority of the formation of more expertlike, dynamic mental models of particle behavior in these chemical processes.