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Sci."},{"key":"ref52\/cit52","volume-title":"BuildQSAR","author":"Barbosa de Oliveira D.","year":"2000"},{"key":"ref53\/cit53","first-page":"599","volume":"19","author":"Barbosa de Oliveira D.","year":"2000","journal-title":"QSAR"},{"key":"ref54\/cit54","unstructured":"Statsoft_Inc.STATISTICA, 6.0 for Windows, 2001."},{"issue":"10","key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1289\/ehp.5758","volume":"111","author":"Eriksson L.","year":"2003","journal-title":"Environ. Health Perspect."},{"key":"ref56\/cit56","volume-title":"Econometrics","author":"Stewart J.","year":"1998","edition":"2"},{"key":"ref57\/cit57","first-page":"278","volume-title":"Applied Linear Statistical Models","author":"Kutner M. H.","year":"2005","edition":"5"},{"key":"ref58\/cit58","volume-title":"Plots, Transformations and Regression","author":"Atkinson A. 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