title: Determination of descriptors for polycyclic aromatic hydrocarbons and related compounds by chromatographic methods and liquid-liquid partition in totally organic biphasic systems.
abstract: Retention factors on several columns and at various temperatures using gas chromatography and from reversed-phase liquid chromatography on a SunFire C18 column with various mobile phase compositions containing acetonitrile, methanol and tetrahydrofuran as strength adjusting solvents are combined with liquid-liquid partition coefficients in totally organic biphasic systems to calculate descriptors for 23 polycyclic aromatic hydrocarbons and eighteen related compounds of environmental interest. The use of a consistent protocol for the above measurements provides descriptors that are more self consistent for the estimation of physicochemical properties (octanol-water, air-octanol, air-water, aqueous solubility, and subcooled liquid vapor pressure). The descriptor in this report tend to have smaller values for the L and E descriptors and random differences in the B and S descriptors compared with literature sources. A simple atom fragment constant model is proposed for the estimation of descriptors from structure for polycyclic aromatic hydrocarbons. The new descriptors show no bias in the prediction of the air-water partition coefficient for polycyclic aromatic hydrocarbons unlike the literature values.
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.
authors.forename: Thiloka C
authors.initials: TC
authors.lastname: Ariyasena
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, MI 48202, USA. Electronic address: cfp@chem.wayne.edu.
authors.forename: Colin F
authors.initials: CF
authors.lastname: Poole
mesh_terms: D000388:Air; D002849:Chromatography, Gas / Q000295:instrumentation / Q000379:methods*; D056148:Chromatography, Reverse-Phase / Q000295:instrumentation / Q000379:methods*; D011084:Polycyclic Aromatic Hydrocarbons / Q000032:analysis* / Q000737:chemistry; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D055548:Vapor Pressure; D014867:Water / Q000737:chemistry
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons; D012997:Solvents; D014867:Water
keywords: Descriptors; Environmental property estimations; Gas chromatography; Liquid–liquid partition; Polycyclic aromatic hydrocarbons; Solvation parameter model