Quantitative structure-activity relationships metal ions

PROPERTIES OF METALS AND METAL IONS AS TOOLS IN QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDIES... 

In Chapter 1 it was noted that the biotic ligand model (BLM) estimates equilibrium concentrations or activities of dissolved metals species that can compete for and adsorb to ligands on biological surfaces. Chapter 5 provided detailed information about quantitative structure-activity relationships (QSARs) for metal ions. The purpose of this chapter is to distinguish between QSARs and the BLM for metals. 

Besides the applications of the electrophilicity index mentioned in the review article [40], following recent applications and developments have been observed, including relationship between basicity and nucleophilicity [64], 3D-quantitative structure activity analysis [65], Quantitative Structure-Toxicity Relationship (QSTR) [66], redox potential [67,68], Woodward-Hoffmann rules [69], Michael-type reactions [70], Sn2 reactions [71], multiphilic descriptions [72], etc. Molecular systems include silylenes [73], heterocyclohexanones [74], pyrido-di-indoles [65], bipyridine [75], aromatic and heterocyclic sulfonamides [76], substituted nitrenes and phosphi-nidenes [77], first-row transition metal ions [67], triruthenium ring core structures [78], benzhydryl derivatives [79], multivalent superatoms [80], nitrobenzodifuroxan [70], dialkylpyridinium ions [81], dioxins [82], arsenosugars and thioarsenicals [83], dynamic properties of clusters and nanostructures [84], porphyrin compounds [85-87], and so on. 

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