Semi-empirical topological index: a tool for QSPR/QSAR studies.
The semi-empirical topological index (I(ET)), developed to predict the chromatographic retention of a series of organic compounds, is extended to predict other properties and biological activities of aliphatic alcohols. This topological index takes into account the contribution of each individual atom type to the property considered and is able to encode information about structural features of the molecules. The efficiency of this index is verified by high quality Structure - Property and structure - Activity Relationships (QSPR/QSAR) models obtained for several representative physicochemical properties, biological activities and toxicities of aliphatic alcohols. Most of the properties investigated are well modeled (r > 0.98) employing the I(ET). Cross-validation using the more general leave-one-out method demonstrates that these models are highly statistically reliable. The proposed I(ET) index promises to be a useful descriptor in the QSPR/QSAR studies.
Junkes
Berenice da Silva
Bda S
Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário, Trindade, 88040-900 Florianópolis, SC, Brazil.
Arruda
Anna Celia Silva
AC
Yunes
Rosendo Augusto
RA
Porto
Ledilege Cucco
LC
Heinzen
Vilma Edite Fonseca
VE
D000438:Alcohols / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012995:Solubility
D000438:Alcohols
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