INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
QSPR Applied on Gas Chromatography Indices of Polycyclic Aromatic Compounds
Autor/es:
PABLO R. DUCHOWICZ; JUAN J. MARRUGOH.; RICARDO VIVAS-REYES; EDUARDO A. CASTRO
Revista:
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
Editorial:
CTR ENVIRONMENT & ENERGY RESEARCH & STUDIES
Referencias:
Año: 2010 vol. 1 p. 73 - 77
ISSN:
1735-1472
Resumen:
We resort to the Quantitative Structure-Property Relationships (QSPR) Theory for establishing amodel that enables to predict the retention indices in Programmed-Temperature Capillary-Column GasChromatography. The molecular set analyzed here includes 70 heterogeneous polycyclic aromaticcompounds, and linear regression analyzes are carried out over 1503 constitutional, topological,geometrical, lipophilic and electronic classes of molecular descriptors. A three-parameter QSPRrelationship is established that is characterized with correlation coefficient of R=0.995 and modelsstandard deviation of S=9.816, and has predictive power over 14 fresh data of compounds.
