title: Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
abstract: This paper presents accurate predictions of ecologically important properties of nitroaromatic compounds and their derivatives, including vapor pressure, Henry's law constants, water solubility, octanol/water partition coefficients, heats of formation and ionization potentials. The proposed technique of calculations was based on quantum-chemical methods. The relationship between the chemical structure and mentioned physico-chemical parameters of such widespread military produced contaminants as trinitrotoluene and its derivatives was considered. We revealed that the DFT level of theory combined with the COSMO-RS technique is able to predict the studied parameters with an accuracy that results in error bars of less then one logarithmic unit.
authors.affiliation: US Army ERDC, Vicksburg, MS 39180, USA.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Qasim
authors.forename: Yana
authors.initials: Y
authors.lastname: Kholod
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.forename: David
authors.initials: D
authors.lastname: Magers
authors.forename: Patricia
authors.initials: P
authors.lastname: Honea
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D001673:Biodegradation, Environmental; D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D000442:Octanols / Q000737:chemistry; D014303:Trinitrotoluene / Q000737:chemistry* / Q000378:metabolism; D014867:Water / Q000737:chemistry
chemical_list: D004785:Environmental Pollutants; D000442:Octanols; D014867:Water; D014303:Trinitrotoluene