Comparison of different models predicting the phospholipid-membrane water partition coefficients of charged compounds.

[1]  S. Spycher,et al.  Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic. , 2014, The journal of physical chemistry. B.

[2]  Satoshi Endo,et al.  Applications of polyparameter linear free energy relationships in environmental chemistry. , 2014, Environmental science & technology.

[3]  F. J. Keil,et al.  Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic. , 2014, The Journal of chemical physics.

[4]  Carla A. Ng,et al.  Bioconcentration of perfluorinated alkyl acids: how important is specific binding? , 2013, Environmental science & technology.

[5]  Beate I Escher,et al.  Mixture effects of organic micropollutants present in water: towards the development of effect-based water quality trigger values for baseline toxicity. , 2013, Water research.

[6]  Irina Smirnova,et al.  Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane–water partition coefficients , 2013, J. Comput. Chem..

[7]  Thomas Ingram,et al.  Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic. , 2013, Langmuir : the ACS journal of surfaces and colloids.

[8]  Jon A Arnot,et al.  Development and evaluation of a mechanistic bioconcentration model for ionogenic organic chemicals in fish , 2013, Environmental toxicology and chemistry.

[9]  S. Krämer,et al.  Evaluation of fluorescence anisotropy to assess drug-lipid membrane partitioning. , 2012, Journal of pharmaceutical and biomedical analysis.

[10]  Liguo Wang Measurements and implications of the membrane dipole potential. , 2012, Annual review of biochemistry.

[11]  M. Abraham,et al.  Abraham Model Correlations for Transfer of Neutral Molecules to Tetrahydrofuran and to 1,4-Dioxane, and for Transfer of Ions to Tetrahydrofuran , 2011 .

[12]  Beate I Escher,et al.  Capacities of membrane lipids to accumulate neutral organic chemicals. , 2011, Environmental science & technology.

[13]  M. Abraham,et al.  The transfer of neutral molecules, ions and ionic species from water to wet octanol. , 2010, Physical chemistry chemical physics : PCCP.

[14]  M. Abraham,et al.  The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations , 2010 .

[15]  Xiaolin Li,et al.  Quaternary ammonium compounds in urban estuarine sediment environments--a class of contaminants in need of increased attention? , 2010, Environmental science & technology.

[16]  Michael H. Abraham,et al.  Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes , 2010 .

[17]  M. Abraham,et al.  Solute descriptors for phenoxide anions and their use to establish correlations of rates of reaction of anions with iodomethane. , 2010, The Journal of organic chemistry.

[18]  Michael H Abraham,et al.  Prediction of solubility of drugs and other compounds in organic solvents. , 2010, Journal of pharmaceutical sciences.

[19]  S. Trapp,et al.  An unexpected challenge: ionizable compounds in the REACH chemical space , 2010 .

[20]  Michael H Abraham,et al.  Equations for the transfer of neutral molecules and ionic species from water to organic phases. , 2010, The Journal of organic chemistry.

[21]  M. Jonker,et al.  Evaluation of liposome-water partitioning for predicting bioaccumulation potential of hydrophobic organic chemicals. , 2009, Environmental science & technology.

[22]  B. Escher,et al.  Physiological modes of action of fluoxetine and its human metabolites in algae. , 2009, Environmental science & technology.

[23]  Andreas Klamt,et al.  COSMOmic: a mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles. , 2008, The journal of physical chemistry. B.

[24]  Kai-Uwe Goss,et al.  The pKa values of PFOA and other highly fluorinated carboxylic acids. , 2008, Environmental science & technology.

[25]  Beate I Escher,et al.  Toward a class-independent quantitative structure--activity relationship model for uncouplers of oxidative phosphorylation. , 2008, Chemical research in toxicology.

[26]  R. Fanelli,et al.  Illicit drugs, a novel group of environmental contaminants. , 2008, Water research.

[27]  Mark S. Johnson,et al.  Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm , 2007, J. Chem. Inf. Model..

[28]  P. Bummer,et al.  Mixing of perfluorooctanesulfonic acid (PFOS) potassium salt with dipalmitoyl phosphatidylcholine (DPPC). , 2006, Colloids and surfaces. B, Biointerfaces.

[29]  Derek C G Muir,et al.  Biological monitoring of polyfluoroalkyl substances: A review. , 2006, Environmental science & technology.

[30]  G. Hefter,et al.  Hydration of tetraphenylphosphonium and tetraphenylborate ions by dielectric relaxation spectroscopy. , 2006, The journal of physical chemistry. B.

[31]  Michael H Abraham,et al.  Octanol/water partition of ionic species, including 544 cations. , 2005, The Journal of organic chemistry.

[32]  Adam Ibrahim,et al.  Determination of sets of solute descriptors from chromatographic measurements. , 2004, Journal of chromatography. A.

[33]  B. Escher,et al.  Chemical Speciation of Organics and of Metals at Biological Interphases , 2004 .

[34]  Y. Marcus,et al.  Enthalpies and entropies of transfer of electrolytes and ions from water to mixed aqueous organic solvents. , 2002, Chemical reviews.

[35]  A. Klamt,et al.  Fast solvent screening via quantum chemistry: COSMO‐RS approach , 2002 .

[36]  G. Bouchard,et al.  Lipophilicity Behaviour of the Zwitterionic Antihistamine Cetirizine in Phosphatidylcholine Liposomes/Water Systems , 2001, Pharmaceutical Research.

[37]  R. Schwarzenbach,et al.  Evaluation of Liposome−Water Partitioning of Organic Acids and Bases. 1. Development of a Sorption Model , 2000 .

[38]  A. Zehnder,et al.  Liposome—water and octanol—water partitioning of alcohol ethoxylates , 1999, Environmental toxicology and chemistry.

[39]  James A. Platts,et al.  Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach , 1999, J. Chem. Inf. Comput. Sci..

[40]  Eñaut Urrestarazu Ramos,et al.  Acute toxicity of nonpolar versus polar narcosis: Is there a difference? , 1998 .

[41]  Bernard Testa,et al.  Lipophilicity Profiles of Ampholytes. , 1997, Chemical reviews.

[42]  R. Schwarzenbach,et al.  Uptake, speciation, and uncoupling activity of substituted phenols in energy transducing membranes , 1996 .

[43]  Marco Häser,et al.  Auxiliary basis sets to approximate Coulomb potentials , 1995 .

[44]  W. R. Lieb,et al.  Molecular organization of liquid n-octanol: an X-ray diffraction analysis. , 1993, Journal of pharmaceutical sciences.

[45]  J. Westall,et al.  Effect of pH and potassium chloride concentration on the octanol-water distribution of methylanilines , 1990 .

[46]  R. Schwarzenbach,et al.  Distribution of hydrophobic ionogenic organic compounds between octanol and water: organic acids , 1990 .

[47]  N. Kamo,et al.  Binding of lipophilic cations to the liposomal membrane: thermodynamic analysis. , 1987, Biochimica et biophysica acta.

[48]  K. Miyakawa,et al.  Interaction of surfactants with vesicle membrane of dipalmitoylphosphatidylcholine. Effect on gel-to-liquid-crystalline phase transition of lipid bilayer. , 1986, Chemistry and physics of lipids.

[49]  W. Hubbell,et al.  Hydrophobic ion interactions with membranes. Thermodynamic analysis of tetraphenylphosphonium binding to vesicles. , 1986, Biophysical journal.

[50]  Karin Treyer,et al.  Environmental toxicology and risk assessment of pharmaceuticals from hospital wastewater. , 2011, Water research.

[51]  Andreas Klamt,et al.  COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics , 2005 .

[52]  Beate I. Escher,et al.  Partitioning of Substituted Phenols in Liposome−Water, Biomembrane−Water, and Octanol−Water Systems , 1996 .

[53]  R. Schwarzenbach,et al.  Environmental Organic Chemistry , 1993 .

[54]  T. Inoue,et al.  Effect of sodium octanoate and sodium perfluorooctanoate on gel-to-liquid-crystalline phase transition of dipalmitoylphosphatidylcholine vesicle membrane. , 1988, Chemistry and physics of lipids.