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A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's law constant of organic
Denise Yaffe1, Yoram Cohen, Gabriela Espinosa
1Department of Chemical Engineering, University of California, Los Angeles, Los Angeles, California 90095-1592, USA.
Abstract:
Quantitative structure-property relationships (QSPRs) for estimating a dimensionless Henry's Law constant of organic compounds at 25 degrees C were developed based on a fuzzy ARTMAP and back-propagation neural networks using a heterogeneous set of 495 organic compounds. A set of molecular descriptors developed from PM3 semiempirical MO-theory and topological descriptors (second-order molecular connectivity index) were used as input parameters to the neural networks. Quantum chemical input descriptors included average molecular polarizability, dipole moments (total point charge, total hybridization, and total sum), ionization potential, and heat of formation. The fuzzy ARTMAP/QSPR correlated Henry's Law constant for -6.72