2007: COSMOtherm & COSMO-RS publications Return to Index
Prediction of Blood-rain Partitioning and Human Serum Albumin Binding Based on COSMO-RS-Moments
K Wichmann, M Diedenhofen, A Klamt - J. Chem. Inf. Model, 2007 - pubs.acs.org
DOI: 10.1021/ci600385w
Presents QSPR models for blood-brain partitioning (logBB) and human serum albumin binding (logK-(HSA)) of neutral molecules on the basis of COSMO-RS sigma-moment descriptors.
Multicomponent Liquid-Liquid Equilibria Prediction for Aromatic Extraction Systems Using COSMO-RS
T Banerjee, RK Sahoo, SS Rath, R Kumar, A Khanna - Ind. Eng. Chem. Res, 2007 - pubs.acs.org DOI: 10.1021/ie060647d
COSMO-RS and Gaussian03 have been used in this work to predict the LLE for 158 multicomponent data sets at different temperatures.
Vapor–liquid equilibrium for binary system of diethyl sulfide + cyclohexane at 353.15 and 343.15 K and diethyl sulfide + 2-ethoxy-2-methylpropane at 343.15 and 333.15 K
E Sapei, A Zaytseva, P Uusi-Kyyny, KI Keskinen, J … - Fluid Phase Equilibria, 2007 - Elsevier DOI:10.1016/j.fluid.2006.12.015
Isothermal vapor–liquid equilibrium (VLE) were measured experimentally and then compared with the Wilson model with temperature dependent parameters, the original UNIFAC, and the COSMO-RS predictive models.
Application of COSMO-SAC to Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds
(Thesis) PE Mullins, 2007, scholar.lib.vt.edu etd-01312007-123029
This thesis presents a very simplified implementation of COSMO-RS together with two databases of sigma profiles that are applied to VLE and solubility predictions. However, relative to the original published COSMO-RS and COSMOtherm, this simplified implementation seems to give less accurate predictions.
Vapour–liquid equilibrium for the systems butane + methanol, +2-propanol, +1-butanol, +2-butanol, +2-methyl-2-propanol at 364.5 K
C Dell’Era, A Zaytseva, P Uusi-Kyyny, JP Pokki, M, Fluid Phase Equilibria, 2007 - Elsevier,
DOI: 10.1016/j.fluid.2007.02.028
Various isothermal vapour–liquid equilibrium were measured and compared with predictions obtained using the UNIFAC, UNIFAC-Dortmund and COSMO-RS models.
Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
SP Verevkin, VN Emel'yanenko, A Klamt - J. Chem. Eng. Data, 52 (2), 499 -510, 2007
DOI: 10.1021/je060429r
COSMO-RS-predicted vapor pressures and vaporization enthalpies of a set of chlorobenzenes and chlorophenols are used in the context of consolidation of contradicting experimental data.
Quantum Chemical Modeling of Humic Acid/Air Equilibrium Partitioning of Organic Vapors
C Niederer, KU Goss - Environ. Sci. Technol, 2007 - pubs.acs.org DOI: 10.1021/je060429r
COSMOtherm is shown to give good predictions for about 200 experimental Leonardite humic acid/air partition coefficients without calibration, based on molecular structure alone.
Application of force field in Gibbs ensemble lattice statistics to model vapor/liquid equilibria
SG Arturo, DE Knox - Fluid Phase Equilibria, 2007 - Elsevier DOI:10.1016/j.fluid.2006.12.009
Calculations of vapor/liquid equilibrium conditions are done with an extended quasi-chemical model. The results are compared with UNIFAC and a reimplementation of COSMO-RS, i.e. COSMO-SAC-VT-2005.
Vapor-Liquid Equilibrium for Binary System of Diethyl Sulfide + n-Heptane and Diethyl Sulfide + 2,2,4-Trimethylpentane at (363.15 and 353.15) K
E Sapei, A Zaytseva, P Uusi-Kyyny, KI Keskinen, J … - J. Chem. Eng. Data, 2007 - pubs.acs.org DOI: 10.1021/je060351e
Isothermal vapor-liquid equilibrium (VLE) were measured experimentally and then compared with the Wilson model with temperature dependent parameters, the original UNIFAC, and the COSMO-RS predictive models.
Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
M Qasim, Y Kholod, L Gorb, D Magers, P Honea, J ... - Chemosphere, 2007 - ncbi.nlm.nih.gov DOI:10.1016/j.chemosphere.2007.03.067
This paper discusses accurate predictions of ecologically important properties of nitroaromatic compounds and their derivatives, including vapor pressure, water solubility, octanol/water partition coefficients, etc. DFT in conjunction with COSMO-RS was shown to predict the properties with an error bar of less then one logarithmic unit.
Density and Molar Volume Predictions Using COSMO-RS for Ionic Liquids. An Approach to Solvent Design
J Palomar, VR Ferro, JS Torrecilla, F Rodriguez, Ind. Eng. Chem. Res 2007, 46, 6041-6048,
DOI: 10.1021/ie070445x
The COSMO-RS method was used to calculate the specific density and molar liquid volume of 40 imidazolium-based ionic liquids. Satisfactory agreement with available experimental results was obtained. Linear regression correlations between experimental and calculated results gave correlation coefficients R > 0.99 and SD < 20 kg/m3.
COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients
L Mokrushina, M Buggert, Smirnova, W Arlt, R Schomaker; Ind. Eng. Chem. Res., 31 Aug 2007
DOI: 10.1021/ie0704849 S0888-5885(07)00484-8
COSMO-RS is demonstrated to have several advantages over UNIFAC for predicting micelle partition coefficients, including higher accuracy and the ability to handle ionic liquids, isomers, conformations and inorganics.
Ab Initio Aqueous Thermochemistry: Application to the Oxidation of Hydroxylamine in Nitric Acid Solution
R W Ashcraft, S Raman, W H Green; J. Phys. Chem. B, 111 (41), 11968 -11983, 2007.
DOI: 10.1021/jp073539t S1520-6106(07)03539-0
Using ab initio calculations and COSMOtherm, this work investigates a methodology to estimate the thermochemical parameters needed to build detailed ab initio kinetic models of systems in aqueous solution. The accuracy is compared to other approaches.
The kinetics of polycyclic aromatic hydrocarbon (PAH) biodegradation assessed by isothermal titration calorimetry (ITC)
F Buchholz, L Y Wick, H Harms, T Maskow; Thermochimica Acta Vol 458, Issues 1-2, 25 June 2007, Pages 47-53
DOI:10.1016/j.tca.2007.01.028
COSMO-RS was used to calculate heats of mixing so that this effect could be subtracted from the experimental measurement of combined effects.
Computational approaches to determine drug solubility
B Faller, P Ertl; Advanced Drug Delivery Reviews, Vol 59, Issue 7, 30 July 2007, Pages 533-545
DOI:10.1016/j.addr.2007.05.005
The COSMO-RS method is cited as having "good correlation with experimental solubility values of drugs and pesticides" for predicting water solubility.
Comprehensive Experimental and Theoretical Study of Chemical Equilibria in the Reacting System of the tert-Amyl Methyl Ether Synthesis
A Heintz, S Kapteina, and S P Verevkin; J. Phys. Chem. B, 111 (37), 10975 -10984, 2007
DOI: 10.1021/jp068388t S1520-6106(06)08388-X
This study compares enthalpies of reaction and equilibrium constants from COSMO-RS and ab initio calculations, and finds them to be "in acceptable agreement with the data obtained from thermochemical measurements".
Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model
J Li, K Fu, X Li; Journal of Molecular Structure: THEOCHEM, Vol 819, Issues 1-3, 1 Oct 2007, Pages 32-40
DOI:10.1016/j.theochem.2007.05.031
COSMO-RS is cited as "a new and bright direction in expanding the continuum model to the realistic thermodynamic system, including the nonequilibrium solvation".
A method to characterize the greenness of solvents used in pharmaceutical manufacture
C S Slater, M Savelski; Journal of Environmental Science and Health, Part A, Vol 42, Issue 11 Sept 2007 , pages 1595 - 1605
DOI: 10.1080/10934520701517747
COSMO-RS is listed as one of several "Computer-aided solvent selection and property tools" for characterizing 'green' solvents.
COSMO-RS modeling on the extraction of stimulant drugs from urine samples by the double actions of supercritical carbon dioxide and ionic liquid. Z Lei, B Chen, C Li, Elsevier Chemical Engineering Science 62 (2007) 3940-3950
DOI:10.1016/j.ces.2007.04.021
COSMO-RS was used to investigate suitable ionic liquids that could improve the extraction efficiency of specific drugs over traditional LLE. The calculated results were qualitatively consistent with experiment.
Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species
M Qasima, Y Kholodb, L Gorba, D Magersc, P Honeac, J Leszczynski; Chemosphere
Volume 69, Issue 7, October 2007, Pages 1144-1150
DOI:10.1016/j.chemosphere.2007.03.067
COSMO-RS is found to predict ecologically important physical properties of military-produced contaminants, such as TNT, with an error of less than one logarithmic unit.