title: Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.
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°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.
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Jackson State University, Jackson, MS 39217, USA. yana@iastate.edu
authors.forename: Yana A
authors.initials: YA
authors.lastname: Kholod
authors.forename: Ganna
authors.initials: G
authors.lastname: Gryn'ova
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.forename: Frances C
authors.initials: FC
authors.lastname: Hill
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D004136:Dinitrobenzenes / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D017672:Nitrogen Compounds / Q000032:analysis / Q000737:chemistry*; D054712:Salinity; D012623:Seawater / Q000737:chemistry; D012995:Solubility; D013696:Temperature; D014050:Toluene / Q000031:analogs & derivatives / Q000032:analysis / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000737:chemistry*
chemical_list: D004136:Dinitrobenzenes; D017672:Nitrogen Compounds; D014874:Water Pollutants, Chemical; C029956:3-nitrotoluene; D014050:Toluene; C066580:2,3-dinitrotoluene; C062614:3,4-dinitrotoluene; C016403:2,4-dinitrotoluene; C029955:2-nitrotoluene; C023514:2,6-dinitrotoluene