Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS
authors Schroeder, B; Santos, LMNBF; Rocha, MAA; Oliveira, MB; Marrucho, IM; Coutinho, JAP
nationality International
journal CHEMOSPHERE
author keywords Polycyclic aromatic hydrocarbons; Aqueous solubilities; Subcooled vapor pressures; Henry's law constant; Octanol-water partition coefficient; COSMO-RS
keywords EQUATION-OF-STATE; PRESSURIZED HOT-WATER; LIQUID-LIQUID EQUILIBRIA; HENRYS LAW CONSTANTS; AQUEOUS SOLUBILITY; VAPOR-PRESSURES; IONIC LIQUIDS; TEMPERATURE-DEPENDENCE; ACTIVITY-COEFFICIENTS; PERTURBATION-THEORY
abstract The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMOtherm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic hydrocarbons and related aromatic hydrocarbons (PAHs). It is shown that the solubility predictions as well as their temperature dependence obtained for a set of 12 polycyclic aromatic hydrocarbons and two related aromatic hydrocarbons are in good agreement with the experimental data. (Subcooled) Vapor pressures, Henry's law constants as well as octanol-water partition coefficients were also estimated and compared with experimental data showing the capability of the model to predict environmental related data with sufficient precision for practical purposes. (C) 2010 Elsevier Ltd. All rights reserved.
publisher PERGAMON-ELSEVIER SCIENCE LTD
issn 0045-6535
year published 2010
volume 79
issue 8
beginning page 821
ending page 829
digital object identifier (doi) 10.1016/j.chemosphere.2010.02.059
web of science category Environmental Sciences
subject category Environmental Sciences & Ecology
unique article identifier WOS:000278132600009
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