Estudio QSPR de Indices de Retención Cromatográficos en Hidrocarburos Aromáticos Poli-Cíclicos

P. R. DUCHOWICZ; E. A. CASTRO

Congreso; IV Congreso Iberoamericano de Ambiente y Calidad de Vida-5to Congreso de Ambiente y Calidad de Vida; 2008

We resort to the Quantitative Structure-Property Relationships (QSPR) Theory for establishing a model that enables to predict the retention indices in Programmed-Temperature Capillary-Column Gas Chromatography. The molecular set analyzed here includes 70 heterogeneous polycyclic aromatic compounds, and linear regression analyzes are carried out over 1503 constitutional, topological, geometrical, lipophilic and electronic classes of molecular descriptors. A three-parameter QSPR relationship is established that is characterized with correlation coefficient of R=0.995 and model’s standard deviation of S=9.816, and has predictive power over 14 fresh data of compounds.