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Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1002\/qsar.19910100302","volume":"10","author":"Wold S.","year":"1991","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci0342472","volume":"44","author":"Hawkins D. M.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1080\/10629360601053984","volume":"18","author":"Kolossov E.","year":"2007","journal-title":"SAR QSAR Environ. Res."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1912","DOI":"10.1021\/ci049782w","volume":"44","author":"Sheridan R.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1002\/qsar.200330853","volume":"23","author":"Mekenyan O.","year":"2004","journal-title":"QSAR Comb. Sci."},{"key":"ref11\/cit11","first-page":"445","volume":"33","author":"Jaworska J.","year":"2005","journal-title":"ATLA"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1021\/ci0497511","volume":"45","author":"Guha R.","year":"2005","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref13\/cit13","first-page":"125","volume-title":"Software Development in Chemistry 10, Proceedings of the 10th workshop \u201cComputer in Chemistry\u201d, Hochfilzen, Austria, 1995","author":"K\u00fchne R.","year":"1996"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1021\/ci0500381","volume":"45","author":"Dimitrov S.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"636","DOI":"10.1021\/ci0503762","volume":"46","author":"K\u00fchne R.","year":"2006","journal-title":"J. Chem. Inf. 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Technol."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1080\/00401706.1974.10489157","volume":"16","author":"Allen D. M.","year":"1974","journal-title":"Technometrics"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1002\/qsar.200390007","volume":"22","author":"Tropsha A.","year":"2003","journal-title":"QSAR Comb. Sci."},{"key":"ref21\/cit21","unstructured":"Organisation for Economic Co-operation and Development. Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models. OECD Series on Testing and Assessment 69. OECD Document ENV\/JM\/MONO(2007)2, 2007, pp 55 (paragraph no. 198) and 65 (Table 5.7)."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"7005","DOI":"10.1021\/es060152f","volume":"40","author":"Sch\u00fc\u00fcrmann G.","year":"2006","journal-title":"Environ. Sci. Technol."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"358","DOI":"10.1021\/es00158a004","volume":"21","author":"Sablji\u0107 A.","year":"1987","journal-title":"Environ. Sci. Technol."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"913","DOI":"10.1021\/es048839s","volume":"39","author":"Nguyen T. H.","year":"2005","journal-title":"Environ. Sci. Technol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"2061","DOI":"10.1016\/0045-6535(95)00084-L","volume":"30","author":"K\u00fchne R.","year":"1995","journal-title":"Chemosphere"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","unstructured":"Sch\u00fc\u00fcrmann, G.; Ebert, R.U.; Nendza, M.; Dearden, J. C.; Paschke, A. K\u00fchne, R.Prediction of Fate-Related Compound Properties. In Risk Assessment of Chemicals. 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Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1080\/01621459.1993.10476299","volume":"88","author":"Shao J.","year":"1993","journal-title":"J. Am. Stat. 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