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    STUDIA CHEMIA - Ediţia nr.3 din 2012  
         
  Articol:   CORRELATING METAL IONIC CHARACTERISTICS WITH BIOLOGICAL ACTIVITY USING QSAR MODEL. ELECTRONIC PROPERTIES.

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  Rezumat:  

Quantitative structure activity relationships (QSARs) were developed to predict toxicity of metal ions (from the aquatic environment and soil) by correlating the biological activity, A=log(1/EC50), values with four ion descriptors, chosen to represent the binding tendencies of metals to ligands, electronic and electrical effects: the electronegativity coefficient (c), enthalpy of hydration (DHhyd), the first hydrolysis constant (KOH) and the log(Z2/rDE0), where Z2/r reflects the energy of an ion when interacting electrostatically with a ligand and DE0 reflects the effects of atomic ionization potential. Most QSARs are developed for organic toxicants, with inorganic toxicants (metals) being under-represented. Successful predictive models for relative toxicity of metal ions (monovalent and divalent ones) using ion characteristics have been developed. Relative metal toxicity (Li+, Na+ , K+ , Ca2+ , Ba2+ , Cd2+ , Co2+ , Cu2+ , Sr2+ , Hg2+ , Mg2+ , Mn2+ , Ni2+ , Pb2+ and Zn2+ ) was predicted by least squares linear regression and several ion characteristics. Toxicity was most effectively predicted (R=0.84) with logKOH (where KOH is the first hydrolysis constant) and electronegativity, which reflects a metal ion tendency to bind to intermediate ligands such as biochemical functional groups with oxygen atom donors. These QSAR correlations could be useful in ecological risk assessment.

Keywords: QSAR, binding tendency, correlation, biological activity, hydrolysis

 
         
     
         
         
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