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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

BARAHONA-URBINA, CAMILA; NUNEZ-GONZALEZ, SOLANGE  e  GOMEZ-JERIA, JUAN S. MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES. J. Chil. Chem. Soc. [online]. 2012, vol.57, n.4, pp.1497-1503. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072012000400032.

We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in Gold Rush, Black Beauty and Patty Green zucchini subspecies. We employed a model-based quantum-chemical approach and Linear Multiple Regression Analysis to correlate local atomic reactivity indices with accumulation capacities. We found several statistically significant relationships involving local reactivity indices, namely total and local atomic superdelocalizabilities, Fukui indices and net charges. This study, contrary to statistically-backed ones, is able to provide a microscopic insight of the mechanisms involved in the uptake process.

Palavras-chave : Persistent organic pollutants; QSAR; SAR; reactivity indices; ZINDO/1; pumpkin species; zucchini species.

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