title: Gas chromatographic quantitative structure-retention relationships of trimethylsilylated anabolic androgenic steroids by multiple linear regression and partial least squares.
abstract: A quantitative structure-retention relationship (QSRR) study has been performed to correlate relative retention times (RRTs) of trimethylsilylated (TMS) anabolic androgenic steroids (AAS) with their molecular characteristics, encoded by the respective descriptors, for the prediction of RRTs of novel molecules, using gas chromatography time-of-flight mass spectrometry (GC-TOF-MS). The elucidation of similarities and dissimilarities among the data structures was carried out using principal component analysis (PCA). Successful models were established using multiple linear regression (MLR) and partial least squares (PLS) techniques as a function of topological, three-dimensional (3D) and physicochemical descriptors. The models are useful for the estimation of RRTs of designer steroids for which no analytical data is available.
authors.affiliation: Doping Control Laboratory of Athens, Olympic Athletic Center of Athens Spyros Louis, 15123 Maroussi, Greece.
authors.forename: A G
authors.initials: AG
authors.lastname: Fragkaki
authors.forename: A
authors.initials: A
authors.lastname: Tsantili-Kakoulidou
authors.forename: Y S
authors.initials: YS
authors.lastname: Angelis
authors.forename: M
authors.initials: M
authors.lastname: Koupparis
authors.forename: C
authors.initials: C
authors.lastname: Georgakopoulos
mesh_terms: D045930:Anabolic Agents / Q000032:analysis*; D000737:Androstenols / Q000032:analysis*; D015198:Designer Drugs; D004300:Doping in Sports; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D016018:Least-Squares Analysis; D016014:Linear Models; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D014297:Trimethylsilyl Compounds / Q000032:analysis
chemical_list: D045930:Anabolic Agents; D000737:Androstenols; D015198:Designer Drugs; D014297:Trimethylsilyl Compounds