Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: A COSMO-RS simulation

TitleEvaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: A COSMO-RS simulation
Publication TypeJournal Article
Year of Publication2011
AuthorsKholod YA, Gryn'ova G, Gorb L, Hill FC, Leszczynski J
Journal TitleChemosphere
Volume83
Pages287-294
Date Published04
ISBN Number0045-6535
Accession NumberISI:000289184100010
Keywords2, 6-dinitrotoluene, aqueous solubility, cosmo-rs, explosives, marine sediment, microbial-degradation, nitro compounds, photodegradation, prediction, pure water, real solvents, screening model, seawater
Abstract

The solubility in pure and saline water at various temperatures was calculated for selected nitro compounds (nitrobenzene, 1,3,5-trinitrobenzene, 2-nitrotoluene, 3-nitrotoluene, 4-nitrotoluene, 2,4-dinitrotoluene, 2,6-dinitrotoluene, 2,3-dinitrotoluene, 3,4-dinitrotoluene, 2,4,6-trinitrotoluene) using the Conductor-like Screening model for Real Solvents (COSMO-RS). The results obtained were compared with experimental values. The COSMO-RS predictions have shown high accuracy in reproducing the trends of aqueous solubilities for both temperature and salinity. The proposed methodology was then applied to predict the aqueous solubilities of 19 nitro compounds in the temperature range of 5-50 degrees C in saline solutions. The salting-out parameters of the Setschenow equation were also calculated. The predicted salting-out parameters were overestimated when compared to the measured values, but these parameters can still be used for qualitative estimation of the trends. (c) 2010 Elsevier Ltd. All rights reserved.

URL<Go to ISI>://000289184100010
DOI10.1016/j.chemosphere.2010.12.065
Alternate JournalChemosphereChemosphere