Michael H Abraham

Summary

Affiliation: University College London
Country: UK

Publications

  1. ncbi request reprint Air to fat and blood to fat distribution of volatile organic compounds and drugs: linear free energy analyses
    Michael H Abraham
    Department of Chemistry, University College London, London, Middlesex, UK
    Eur J Med Chem 41:1430-8. 2006
  2. doi request reprint The solubility of liquid and solid compounds in dry octan-1-ol
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK Electronic address
    Chemosphere 103:26-34. 2014
  3. doi request reprint Analysis of immobilized artificial membrane retention factors for both neutral and ionic species
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Chromatogr A 1298:44-9. 2013
  4. doi request reprint Determination of solvation descriptors for terpene hydrocarbons from chromatographic measurements
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Chromatogr A 1293:133-41. 2013
  5. doi request reprint Determination of partition coefficients of refrigerants by gas liquid chromatographic headspace analysis
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK
    J Chromatogr A 1265:144-8. 2012
  6. ncbi request reprint The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK
    Phys Chem Chem Phys 14:7433-40. 2012
  7. doi request reprint The effect of ionized species on microsomal binding
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Eur J Med Chem 47:202-5. 2012
  8. pmc An algorithm for 353 odor detection thresholds in humans
    Michael H Abraham
    Department of Chemistry, University College London, London, UK
    Chem Senses 37:207-18. 2012
  9. ncbi request reprint Characterisation of the water-isopropyl myristate system
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Int J Pharm 294:121-8. 2005
  10. ncbi request reprint Solvation parameters for the 209 PCBs: calculation of physicochemical properties
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ
    J Environ Monit 7:295-301. 2005

Collaborators

Detail Information

Publications81

  1. ncbi request reprint Air to fat and blood to fat distribution of volatile organic compounds and drugs: linear free energy analyses
    Michael H Abraham
    Department of Chemistry, University College London, London, Middlesex, UK
    Eur J Med Chem 41:1430-8. 2006
    ..There are marked discrepancies for PCBs for which partition from blood/plasma into fat is very much less than that calculated from the data on VOCs or from the data on drugs...
  2. doi request reprint The solubility of liquid and solid compounds in dry octan-1-ol
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK Electronic address
    Chemosphere 103:26-34. 2014
    ..If these descriptors are not available, then the simple equation of Yalkowsky can be used, although for 223 compounds the equation standard deviation rises to 0.71 log units. ..
  3. doi request reprint Analysis of immobilized artificial membrane retention factors for both neutral and ionic species
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Chromatogr A 1298:44-9. 2013
    ..Indeed, the effect of change of phase from water to IAM on the neutral species is at least as large as the effect of change of phase on the ionic species...
  4. doi request reprint Determination of solvation descriptors for terpene hydrocarbons from chromatographic measurements
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Chromatogr A 1293:133-41. 2013
    ..It is suggested that the descriptors obtained for the 107 terpene hydrocarbons can be used to predict water-solvent partition coefficients, gas-solvent partition coefficients, and partition coefficients in a number of biological systems...
  5. doi request reprint Determination of partition coefficients of refrigerants by gas liquid chromatographic headspace analysis
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK
    J Chromatogr A 1265:144-8. 2012
    ..Combination of these descriptors with previous equations we have developed enables partition coefficients to be obtained for a host of systems...
  6. ncbi request reprint The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK
    Phys Chem Chem Phys 14:7433-40. 2012
    ....
  7. doi request reprint The effect of ionized species on microsomal binding
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Eur J Med Chem 47:202-5. 2012
    ..Comparison with partition into a cerasome membrane suggests that this interaction corresponds to about a ten to twenty-fold increase in binding to microsomes...
  8. pmc An algorithm for 353 odor detection thresholds in humans
    Michael H Abraham
    Department of Chemistry, University College London, London, UK
    Chem Senses 37:207-18. 2012
    ..819 log units. The compound descriptors are available for several thousand compounds, and can be calculated from structure, so that further ODT values on the Nagata scale can be predicted for a host of volatile or semivolatile compounds...
  9. ncbi request reprint Characterisation of the water-isopropyl myristate system
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Int J Pharm 294:121-8. 2005
    ..It is shown that the water to IPM system is a poor model for partition between water and human stratum corneum and for permeation from water through human skin...
  10. ncbi request reprint Solvation parameters for the 209 PCBs: calculation of physicochemical properties
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ
    J Environ Monit 7:295-301. 2005
    ..for sixteen particular PCBs, and with other experimental observations. We use our predictions to shed light on Henry's law constants of PCBs in water, which are the inverse of gas to water partitions...
  11. ncbi request reprint The estimation of physicochemical properties of methyl and other alkyl naphthalenes
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK
    J Environ Monit 7:445-9. 2005
    ..Descriptors have also been obtained for the ethyl-, propyl- and butyl-naphthalenes which, again, can be used to predict numerous physicochemical properties...
  12. ncbi request reprint 100 years of chromatography--or is it 171?
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK
    J Chromatogr A 1061:113-4. 2004
    ..It is pointed out that the term 'chromatography' existed already before Tswett introduced it for the separation technique he described...
  13. ncbi request reprint A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    J Pharm Sci 95:2091-100. 2006
    ..75 and SD=0.30 log units. A training equation was then used to predict a test set with SD=0.25 log units...
  14. doi request reprint Solvation parameters for mercury and mercury(II) compounds: calculation of properties of environmental interest
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK, WC1 H OAJ
    J Environ Monit 10:435-42. 2008
    ..For the organic mercury(II) species, including dimethylmercury and the methylmercury(II) halides, the latter has been estimated over the temperature range 273-373 K...
  15. ncbi request reprint Determination of sets of solute descriptors from chromatographic measurements
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Chromatogr A 1037:29-47. 2004
    ..It is concluded that for processes that entail transfer of a solute from one phase to another, only a small number of solute descriptors, no more than five or six, is needed to provide a reasonably accurate analysis of the process...
  16. ncbi request reprint Air to blood distribution of volatile organic compounds: a linear free energy analysis
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, United Kingdom
    Chem Res Toxicol 18:904-11. 2005
    ..30 log units. Because the descriptors used in the correlation equations can be predicted from structure, it is now possible to predict log K(blood) for any chemical structure...
  17. ncbi request reprint Effect of anesthetic structure on inhalation anesthesia: implications for the mechanism
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Pharm Sci 97:2373-84. 2008
    ..In this mechanism, the first main step is transfer of the anesthetic to the site of action, and the second step is interaction of the anesthetic with a receptor(s)...
  18. ncbi request reprint A quantitative structure activity analysis on the relative sensitivity of the olfactory and the nasal trigeminal chemosensory systems
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Chem Senses 32:711-9. 2007
    ..Furthermore, for VOCs whose odor potency rests mainly on selective effects, we have developed a QSAR equation that can predict their ODTs based on their NPTs...
  19. ncbi request reprint Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex, WC1H OAJ, UK
    Eur J Med Chem 43:478-85. 2008
    ..001 and a standard deviation of 0.44 log units; for drugs in the combined test set the average error was 0.02 and the standard deviation 0.43 log units...
  20. ncbi request reprint Air to brain, blood to brain and plasma to brain distribution of volatile organic compounds: linear free energy analyses
    Michael H Abraham
    Department of Chemistry, University College London, UK
    Eur J Med Chem 41:494-502. 2006
    ..A LFER correlates this data with R(2) = 0.703 and S.D.=0.197 log units; use of training and test sets allows a predictive assessment for log P(bp-brain) of 0.15-0.20 log units...
  21. ncbi request reprint Henry's Law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    J Environ Monit 9:234-9. 2007
    ..Chem. Inf. Comput. Sci., 2003, 41, 1226-1230)...
  22. ncbi request reprint Air to liver partition coefficients for volatile organic compounds and blood to liver partition coefficients for volatile organic compounds and drugs
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex WC1H OAJ, UK
    Eur J Med Chem 42:743-51. 2007
    ..Division of the 210 compounds into a training set and a test set, each of 105 compounds, showed that the training equation could predict logP(liver) values with an average error of 0.05 and a standard deviation of 0.34 log units...
  23. ncbi request reprint Blood or plasma to skin distribution of drugs: a linear free energy analysis
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Int J Pharm 329:129-34. 2007
    ..It is shown that there is no process amongst those we have examined that has any advantage over the present in silico linear free energy equation for the estimation of further values of logPskin...
  24. ncbi request reprint Air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs: linear free energy analyses
    Michael H Abraham
    Department of Chemistry, University College London, UK
    Chem Res Toxicol 19:801-8. 2006
    ..25 log units. Finally, we show that the in vitro data on VOCs and the in vivo data on drugs can be combined; a LFER on the total data for 163 compounds has R(2) = 0.595, SD = 0.220, and a predictive capability of about 0.25 log units...
  25. ncbi request reprint Human skin permeation and partition: general linear free-energy relationship analyses
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, United Kingdom
    J Pharm Sci 93:1508-23. 2004
    ..The nearest process to skin-water partition is the isobutanol-water partition system. An equation for lateral diffusion in the stratum corneum is shown to be reasonably close to various diffusion-related processes...
  26. doi request reprint Prediction of convulsant activity of gases and vapors
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex WC1HOAJ, UK
    Eur J Med Chem 44:885-90. 2009
    ..These structural features are incorporated into our equations that successfully predict convulsant/anesthetic effects for the 48 compounds...
  27. ncbi request reprint The solubility of gases and vapours in dry octan-1-ol at 298 K
    M H Abraham
    Department of Chemistry, University College London, UK
    Chemosphere 44:855-63. 2001
    ..It is suggested that the equation can be used to predict further values of log L(OctOH), for which the solute descriptors are known, to within 0.13 log units...
  28. ncbi request reprint Solvation descriptors for the polychloronaphthalenes: estimation of some physicochemical properties
    M H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ
    J Environ Monit 3:377-81. 2001
    ....
  29. ncbi request reprint A model for odour thresholds
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    Chem Senses 27:95-104. 2002
    ..Our analysis raises the question of whether selective transport is physically separable from the specific effects of receptor activation. The model predicts a chemical cut-off in odour detection along any homologous series...
  30. ncbi request reprint Solute descriptors for phenoxide anions and their use to establish correlations of rates of reaction of anions with iodomethane
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Org Chem 75:3021-6. 2010
    ....
  31. ncbi request reprint Solvation descriptors for N-nitrosodialkylamines; calculation of some of their properties of environmental significance
    Michael H Abraham
    Department of Chemistry, University College London, UK
    J Environ Monit 4:743-6. 2002
    ..From these descriptors, various important properties of environmental interest have been estimated, including the gas-water and water-octanol partition coefficients, and solubilities in water...
  32. doi request reprint The permeation of neutral molecules, ions, and ionic species through membranes: brain permeation as an example
    Michael H Abraham
    Department of Chemistry, University College London, London WC1H OAJ, UK
    J Pharm Sci 100:1690-701. 2011
    ..The same method can be used to analyze water-artificial membrane partition coefficients of a set of compounds that include ionized species...
  33. ncbi request reprint The transfer of neutral molecules, ions and ionic species from water to wet octanol
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK
    Phys Chem Chem Phys 12:13182-8. 2010
    ..0 log units, for phenols and the corresponding anion differences range from 2.2 to 4.9 log units, and for amines and the corresponding protonated cations there is an enormous range of differences from 0.6 to 7.1 log units...
  34. doi request reprint Equations for the transfer of neutral molecules and ionic species from water to organic phases
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Org Chem 75:1006-15. 2010
    ..09 and a standard deviation of 0.39 log units. The carboxylate anions are the strongest monofunctional hydrogen bond bases, and the protonated amines are the strongest monofunctional hydrogen bond acids that we have studied...
  35. ncbi request reprint On the mechanism of human intestinal absorption
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, WC1H OAJ, London, UK
    Eur J Med Chem 37:595-605. 2002
    ....
  36. doi request reprint Water-solvent partition coefficients and Delta Log P values as predictors for blood-brain distribution; application of the Akaike information criterion
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1HOAJ, UK
    J Pharm Sci 99:2492-501. 2010
    ..31 log units. We have used the Akaike information criterion to investigate the most economic models for log BB...
  37. pmc The biological and toxicological activity of gases and vapors
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Toxicol In Vitro 24:357-62. 2010
    ..It is suggested that differences in biological/toxicological activity arise primarily from transport from the gas phase to a receptor phase or area, except for odor detection thresholds where interaction with a receptor(s) is important...
  38. ncbi request reprint Draize rabbit eye test compatibility with eye irritation thresholds in humans: a quantitative structure-activity relationship analysis
    Michael H Abraham
    Department of Chemistry, University College London, London, England, UK
    Toxicol Sci 76:384-91. 2003
    ..The biophase does not resemble water or plasma, but resembles an organic solvent such as N-methylformamide...
  39. ncbi request reprint The determination of air/water partition coefficients for alkyl carboxylic acids by a new indirect method
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H OAJ
    J Environ Monit 5:747-52. 2003
    ..There is good agreement with literature values of Kw, where available, although the present data on the n-alkyl carboxylic acids is much more self consistent than the literature data...
  40. doi request reprint Prediction of solubility of drugs and other compounds in organic solvents
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    J Pharm Sci 99:1500-15. 2010
    ..Predictions can be made for solubilities in some 85 solvents...
  41. doi request reprint Prediction of milk/plasma concentration ratios of drugs and environmental pollutants
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
    Eur J Med Chem 44:2452-8. 2009
    ..These errors correspond to 0.203, 0.193 and 0.334 log units respectively when transformed into errors in log(M/P)...
  42. ncbi request reprint Hydrogen bond and other descriptors for thalidomide and its N-alkyl analogs; prediction of physicochemical and biological properties
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London NW1 OAJ, UK
    Eur J Pharm Sci 21:465-9. 2004
    ..All four thalidomides have very high predicted % human intestinal absorption...
  43. ncbi request reprint The factors that influence permeation across the blood-brain barrier
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    Eur J Med Chem 39:235-40. 2004
    ..4 because it is not possible to assess the rate of permeation of the resulting ionic species with respect to the neutral species. The same problem will arise in the analysis of perfusion from plasma or blood...
  44. ncbi request reprint Evaluation of rat intestinal absorption data and correlation with human intestinal absorption
    Yuan H Zhao
    Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK
    Eur J Med Chem 38:233-43. 2003
    ..997%Absorption (rat) (n=98, SD=11). It is suggested that the absorption in rats could be used as an alternative method to human absorption in pre-clinical oral absorption studies...
  45. ncbi request reprint Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes
    Yuan H Zhao
    Department of Chemistry, University College London, London WC1H 0AJ, UK
    J Chem Inf Model 47:170-5. 2007
    ..The results show that the overall classification accuracy for a training set is over 90%, and overall prediction accuracy for a test set is over 95%...
  46. ncbi request reprint Rate-limited steps of human oral absorption and QSAR studies
    Yuan H Zhao
    Department of Chemistry, University College London, United Kingdom
    Pharm Res 19:1446-57. 2002
    ..To classify the dissolution and diffusion rate-limited drugs and establish quantitative relationships between absorption and molecular descriptors...
  47. ncbi request reprint Quantitative relationship between rat intestinal absorption and Abraham descriptors
    Yuan H Zhao
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    Eur J Med Chem 38:939-47. 2003
    ..The rat intestinal absorption model is similar to the human absorption model, and data on rats can effectively be used to predict human intestinal absorption...
  48. ncbi request reprint Application of hydrogen bonding calculations in property based drug design
    Michael H Abraham
    Dept of Chemistry, University College London, 20 Gordon Street, London, UK WC1H OAJ
    Drug Discov Today 7:1056-63. 2002
    ..The solvation equations can be interpreted to provide a qualitative chemical insight into biological partition and transport mechanisms. Applications to blood-brain partition and human intestinal absorption (HIA) are discussed...
  49. ncbi request reprint Investigation into the effects of temperature and stirring rate on the solid-phase extraction of diuron from water using a C18 extraction disk
    C E Green
    Department of Chemistry, University College London, UK
    J Chromatogr A 885:41-9. 2000
    ....
  50. doi request reprint Hydrogen bonding between solutes in solvents octan-1-ol and water
    Michael H Abraham
    Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, United Kingdom
    J Org Chem 75:7651-8. 2010
    ..1 log units. Descriptors have been obtained for the complex between 2,2,2-trifluoroethanol and propanone, and used to analyze solvent effects on the two reactants, the complex, and the complexation constant. ..
  51. ncbi request reprint The Ferguson principle and an analysis of biological activity of gases and vapors
    M H Abraham
    Department of Chemistry, University College London, U K
    J Pharm Sci 83:680-8. 1994
    ..For the example of upper respiratory tract irritation of male Swiss OF1 mice, such solvents include N-formylmorpholine, a trialkylphosphate, and wet octanol, but not water itself...
  52. ncbi request reprint On the partition of ampholytes: application to blood-brain distribution
    M H Abraham
    Department of Chemistry, University College London, UK
    J Pharm Sci 86:310-5. 1997
    ..A related procedure leads to an estimation of the distribution ratio for the process of going from the zwitterion in blood to the neutral form in brain...
  53. ncbi request reprint Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors
    Y H Zhao
    Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
    J Pharm Sci 90:749-84. 2001
    ..The results show that Abraham descriptors can successfully predict human intestinal absorption if the human absorption data is carefully classified based on solubility and administration dose to humans...
  54. ncbi request reprint Revised linear solvation energy relationship coefficients for the 77-phase McReynolds data set based on an updated set of solute descriptors
    M H Abraham
    Department of Chemistry, University College London, UK
    J Chromatogr A 878:115-24. 2000
    ....
  55. ncbi request reprint Chromatographic estimation of drug disposition properties by means of immobilized artificial membranes (IAM) and C18 columns
    Elisabet Lazaro
    Departament de Quimica Analitica, Universitat de Barcelona, Marti i Franques 1, E 08028 Barcelona, Spain
    J Med Chem 49:4861-70. 2006
    ....
  56. pmc Chemosensory additivity in trigeminal chemoreception as reflected by detection of mixtures
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, La Jolla, CA 92093 0957, USA
    Exp Brain Res 158:196-206. 2004
    ..The outcome presents another line of evidence suggesting broader chemical tuning in chemesthesis compared to olfaction...
  57. ncbi request reprint Fast gradient HPLC method to determine compounds binding to human serum albumin. Relationships with octanol/water and immobilized artificial membrane lipophilicity
    Klara Valko
    Computational, Analytical and Structural Sciences, GlaxoSmithKline, Gunnels Wood Road Stevenage, Herts SG1 2NY United Kingdom
    J Pharm Sci 92:2236-48. 2003
    ....
  58. ncbi request reprint QSAR Study on tadpole narcosis
    Vijay K Agrawal
    QSAR and Computer Chemical Laboratories, A P S University, Rewa 486 003, India
    Bioorg Med Chem 11:4523-33. 2003
    ..9542) is obtained in hexa-parametric correlation containing W, logRB (topological indices) along with R2, sigmapi2H, sigmabeta2O and Vx as the correlating parameters. The results are discussed critically...
  59. ncbi request reprint Quantification of chemical vapors in chemosensory research
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, La Jolla, CA 92093 0957, USA
    Chem Senses 28:467-77. 2003
    ..The paper represents a step toward creation of a practical archive for vapor quantification in chemosensory science...
  60. ncbi request reprint Dose-addition of individual odorants in the odor detection of binary mixtures
    J Enrique Cometto-Muniz
    Department of Surgery Otolaryngology, University of California, San Diego, 9500 Gilman Dr, La Jolla, CA 92093 0957, USA
    Behav Brain Res 138:95-105. 2003
    ..These results on detection of mixtures suggest a more selective window of chemical tuning (i.e. less dose addition) in olfaction than in trigeminal chemoreception...
  61. ncbi request reprint Psychometric functions for the olfactory and trigeminal detectability of butyl acetate and toluene
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, La Jolla, CA 92093 0957, USA
    J Appl Toxicol 22:25-30. 2002
    ..The available data suggest that, although considerably laborious, detectability functions provide chemosensory thresholds of closer relevance to environmentally realistic conditions (e.g. whole-body exposures)...
  62. pmc A cut-off in ocular chemesthesis from vapors of homologous alkylbenzenes and 2-ketones as revealed by concentration-detection functions
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California San Diego, La Jolla, CA 92093 0957, USA
    Toxicol Appl Pharmacol 230:298-303. 2008
    ....
  63. ncbi request reprint Odor detection of single chemicals and binary mixtures
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, 9500 Gilman Dr, Mail Code 0957, La Jolla, CA 92093 0957, USA
    Behav Brain Res 156:115-23. 2005
    ..In the light of previous findings for the olfactory detection of the more dissimilar chemical pairs 1-butanol/2-heptanone and butyl acetate/toluene, we conclude that the described outcome generalizes across a variety of chemical pairs...
  64. doi request reprint Quantitative structure-activity relationships for kinetic parameters of polycyclic aromatic hydrocarbon biotransformation
    Petros Dimitriou-Christidis
    Environmental Engineering Division, Department of Civil Engineering, Texas A and M University, 3136 TAMU, College Station, Texas 77843 3136, USA
    Environ Toxicol Chem 27:1496-504. 2008
    ..The present study demonstrates the value of QSAR not only as a predictive tool but also as a framework for understanding the mechanisms governing biodegradation at the molecular level...
  65. ncbi request reprint Chemesthesis from volatile organic compounds: Psychophysical and neural responses
    William S Cain
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, Mail Code 0957, University of California, San Diego, La Jolla, CA 92093 0957, USA
    Physiol Behav 88:317-24. 2006
    ..In the present case, a cut-off of chemesthetic potency occurred between butyl butyrate and hexyl butyrate for the group of subjects, with some variation of the boundary among individuals...
  66. ncbi request reprint Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model
    Christina Mintz
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, Texas 76203 5070, USA
    J Chem Inf Model 47:115-21. 2007
    ..Division of the experimental values into a training set and a test set shows that there is no bias in predictions and that the predictive capability of the correlations is better than 4 kJ/mol...
  67. ncbi request reprint Chemical boundaries for detection of eye irritation in humans from homologous vapors
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, La Jolla, California 92093 0957, USA
    Toxicol Sci 91:600-9. 2006
    ..Plots of calculated molecular dimensions across homologous alkylbenzenes, from ethyl to dodecylbenzene, and across 2-ketones, from 2-octanone to 2-octadecanone, provided additional support to the above conclusion...
  68. ncbi request reprint Concentration-detection functions for eye irritation evoked by homologous n-alcohols and acetates approaching a cut-off point
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, 9500 Gilman Dr, Mail Code 0957, La Jolla, CA 92093 0957, USA
    Exp Brain Res 182:71-9. 2007
    ....
  69. ncbi request reprint Characterization of the retention behavior of organic and pharmaceutical drug molecules on an immobilized artificial membrane column with the Abraham model
    Laura Sprunger
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, TX 76203 5070, USA
    J Chromatogr A 1160:235-45. 2007
    ..The derived correlation describes the experimental capacity data of 174 neutral, acidic and basic compounds to within 0.21 log units...
  70. ncbi request reprint Chemical toxicity correlations for several fish species based on the Abraham solvation parameter model
    Kaci R Hoover
    Department of Chemistry, University of North Texas, P O Box 305070, Denton, Texas 76203 5070, USA
    Chem Res Toxicol 18:1497-505. 2005
    ..A principal component analysis of the correlation equations shows that the water-octanol system is a poor model for nonspecific aquatic toxicity but that the water-isobutanol and water-pentanol systems are much better models...
  71. ncbi request reprint Determinants for nasal trigeminal detection of volatile organic compounds
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery, University of California, San Diego, 9500 Gilman Drive, Mail Code 0957, La Jolla, CA 92093 0957, USA
    Chem Senses 30:627-42. 2005
    ....
  72. ncbi request reprint Detection of single and mixed VOCs by smell and by sensory irritation
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California, San Diego, La Jolla CA 92093 0957, USA
    Indoor Air 14:108-17. 2004
    ....
  73. pmc Human olfactory detection of homologous n-alcohols measured via concentration-response functions
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, University of California San Diego, La Jolla, CA 92093 0957, USA
    Pharmacol Biochem Behav 89:279-91. 2008
    ..A previously described quantitative structure-activity relationship for odor potency holds promise to model thresholds that, like those obtained here, best reflect the intrinsic sensitivity of human olfaction...
  74. ncbi request reprint Molecular restrictions for human eye irritation by chemical vapors
    J Enrique Cometto-Muniz
    Chemosensory Perception Laboratory, Department of Surgery Otolaryngology, 9500 Gilman Dr Mail Code 0957, University of California, San Diego, La Jolla, CA 92093 0957, USA
    Toxicol Appl Pharmacol 207:232-43. 2005
    ..The outcome suggests that the basis for the cut-off is biological, that is, the molecule lacks a key size or structure to trigger transduction, rather than physical, that is, the vapor concentration is too low to precipitate detection...
  75. ncbi request reprint Linear free energy relationship correlation of the distribution of solutes between water and sodium dodecyl sulfate (SDS) micelles and between gas and SDS micelles
    Laura Sprunger
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, Texas 76203 5070, USA
    J Chem Inf Model 47:1808-17. 2007
    ..15 log units. The micellar SDS system has been compared to various liquid phases in terms of solubility of gases and vapors and has been shown to be a very selective system-more so than room-temperature ionic liquids...
  76. ncbi request reprint Selectivity of single, mixed, and modified pseudostationary phases in electrokinetic chromatography
    Elisabet Fuguet
    Departament de Quimica Analitica, Universitat de Barcelona, Barcelona, Spain
    Electrophoresis 27:1900-14. 2006
    ..Furthermore, the variation of the selectivity of some mixtures, as well as the effect of the addition of organic solvents on selectivity, is also discussed...
  77. ncbi request reprint Solute-solvent interactions in micellar electrokinetic chromatography. III. Characterization of the selectivity of micellar electrokinetic chromatography systems
    Elisabet Fuguet
    Department de Química Analítica, Universitat de Barcelona, Spain
    J Chromatogr A 942:237-48. 2002
    ..With this set of compounds, the MEKC systems have been characterized. Principal component analysis has also been used to show the similarities and differences between the properties of the surfactants characterized by MEKC...
  78. ncbi request reprint Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model
    Laura Sprunger
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, TX 76203 5070, USA
    J Chromatogr A 1175:162-73. 2007
    ..17 and 0.18 log units, respectively. In the case of the gas-to-PDMS sorption coefficients, the experimental values spanned a range of approximately 11 log units...
  79. ncbi request reprint Correlation of the toxicity of organic compounds to tadpoles using the Abraham model
    Kaci R Bowen
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, TX 76203 5070, USA
    Sci Total Environ 371:99-109. 2006
    ..The solvation parameter model enables narcosis of tadpoles to be compared to various other biological processes and to physicochemical processes that might be used as models for narcosis...
  80. ncbi request reprint Correlating toxicities of organic compounds to select protozoa using the Abraham model
    Kaci R Bowen
    Department of Chemistry, P O Box 305070, University of North Texas, Denton, TX 76203 5070, USA
    Sci Total Environ 369:109-18. 2006
    ....
  81. ncbi request reprint Solute-solvent interactions in micellar liquid chromatography. Characterization of hybrid micellar systems of sodium dodecyl sulfate-pentanol
    Mayte Gil-Agustí
    Area de Quimica Analitica, CCEE, ESTCE, Universitat Jaume I, Campus Riu Sec, 12080 Castelló, Spain
    J Chromatogr A 1117:47-55. 2006
    ..Conventional RPLC chromatography using mobile phases with high amounts of organic solvents are close to the micellar mobile phases that only use small amounts of alcohol...