QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

The success of any QSPR model depends on the selection of proper descriptors. Exploring the usefulness of descriptors, especially, conceptual DFT based global electrophilicity index ( ω) along with the energy of lowest unoccupied molecular orbital ( E LUMO) and the number of chlorine substituents (...

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Veröffentlicht in:	Bioorganic & medicinal chemistry 2006-02, Vol.14 (4), p.1021-1028
Hauptverfasser:	Padmanabhan, J., Parthasarathi, R., Subramanian, V., Chattaraj, P.K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Biological and medical sciences Chemical and industrial products toxicology. Toxic occupational diseases DFT Electrophilicity Medical sciences Miscellaneous Models, Chemical Molecular Structure n-Octanol/water partition coefficient Octanols - chemistry PCB Pharmacology. Drug treatments Polychlorinated Biphenyls - chemistry QSPR Quantitative Structure-Activity Relationship Toxicology Various organic compounds Water - chemistry
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