title: Comparison of theoretical and experimental models for characterizing solvent properties using reversed phase liquid chromatography.
abstract: Theoretical and experimental quantitative structure-retention relationships (QSRR) models are useful for characterizing solvent properties and column selectivity in reversed phase liquid chromatography (RPLC). The chromatographic behavior of a model analyte, the herbicide atrazine, in a system derived from nine organic solvents and three chromatographic columns was used for developing QSRR models. Multiple linear regression (MLR) and partial least squares regression (PLSR) were used as statistical approaches. The similarities and differences between linear solvation energy relationships (LSER), and semi-empirical and theoretical molecular models were demonstrated. QSRR models show high predictive power, and can successfully predict retention factor (log k) for new solvents. The models are useful for solvent optimization and reducing time for method development in RPLC. The herbicide atrazine can be readily analyzed at a low level, and all three columns provided good resolution, high-performance and symmetrical peaks. The method is suitable for analysis of atrazine in water samples.
authors.affiliation: School of Natural Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden.
authors.forename: Tao
authors.initials: T
authors.lastname: Liu
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
authors.forename: Tomas
authors.initials: T
authors.lastname: Öberg
mesh_terms: D001280:Atrazine / Q000032:analysis* / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D056148:Chromatography, Reverse-Phase / Q000379:methods*; D003198:Computer Simulation; D016018:Least-Squares Analysis; D016014:Linear Models; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012997:Solvents / Q000032:analysis / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D012997:Solvents; D014867:Water; D001280:Atrazine