Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

B. Schröder; L.M.N.B.F. Santos; M.A. Alves da Rocha; M.B. Oliveira; I.M. Marrucho; J.A.P. Coutinho

doi:10.1016/j.chemosphere.2010.02.059

Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

B. Schröder, L.M.N.B.F. Santos, M.A. Alves da Rocha, M.B. Oliveira, I.M. Marrucho, J.A.P. Coutinho

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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.

Original language	English
Pages (from-to)	821-829
Journal	Chemosphere
Volume	79
Issue number	5
DOIs	https://doi.org/10.1016/j.chemosphere.2010.02.059
Publication status	Published - 2010

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10.1016/j.chemosphere.2010.02.059

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title = "Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS",

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{\textquoteright}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.",

author = "B. Schr{\"o}der and L.M.N.B.F. Santos and {Alves da Rocha}, M.A. and M.B. Oliveira and I.M. Marrucho and J.A.P. Coutinho",

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T1 - Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

AU - Schröder, B.

AU - Santos, L.M.N.B.F.

AU - Alves da Rocha, M.A.

AU - Oliveira, M.B.

AU - Marrucho, I.M.

AU - Coutinho, J.A.P.

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

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DO - 10.1016/j.chemosphere.2010.02.059

M3 - Article

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SN - 0045-6535

VL - 79

SP - 821

EP - 829

JO - Chemosphere

JF - Chemosphere

IS - 5

ER -

Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

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