{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T03:10:53Z","timestamp":1680837053514},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2005,3,1]]},"DOI":"10.1021\/ci049684a","type":"journal-article","created":{"date-parts":[[2005,3,28]],"date-time":"2005-03-28T05:31:21Z","timestamp":1111987881000},"page":"379-385","source":"Crossref","is-referenced-by-count":6,"title":["Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity"],"prefix":"10.1021","volume":"45","author":[{"given":"Martin","family":"Smie\u0161ko","sequence":"first","affiliation":[{"name":"Department of Environmental Chemistry, Institute for Pharmacological Research \u201cMario Negri\u201d, Via Eritrea 62, 20157 Milano, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Emilio","family":"Benfenati","sequence":"additional","affiliation":[{"name":"Department of Environmental Chemistry, Institute for Pharmacological Research \u201cMario Negri\u201d, Via Eritrea 62, 20157 Milano, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2005,2,2]]},"reference":[{"key":"ci049684ab00001\/ci049684ab00001_1","doi-asserted-by":"crossref","first-page":"1196","DOI":"10.1021\/jm00300a041","volume":"13","author":"McFarland J. W","year":"1970","journal-title":"J. Med. Chem."},{"key":"ci049684ab00002\/ci049684ab00002_1","first-page":"280","volume":"105","author":"Jang Y. H.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ci049684ab00003\/ci049684ab00003_1","doi-asserted-by":"crossref","first-page":"7319","DOI":"10.1021\/ja010534f","volume":"123","author":"Liptak M. D.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ci049684ab00004\/ci049684ab00004_1","doi-asserted-by":"crossref","first-page":"6712","DOI":"10.1021\/jp981922f","volume":"102","author":"Sch\u00fc\u00fcrmann G.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ci049684ab00005\/ci049684ab00005_1","doi-asserted-by":"crossref","first-page":"9528","DOI":"10.1063\/1.477614","volume":"109","author":"Sch\u00fc\u00fcrman G","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ci049684ab00006\/ci049684ab00006_1","doi-asserted-by":"crossref","first-page":"6427","DOI":"10.1021\/ja012474j","volume":"124","author":"Liptak M. D.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ci049684ab00007\/ci049684ab00007_1","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1002\/etc.5620160514","volume":"16","author":"Russom C. L.","year":"1997","journal-title":"Environ. Toxicol. Chem."},{"key":"ci049684ab00009\/ci049684ab00009_1","first-page":"97","volume":"55","author":"Ren S.","year":"2003","journal-title":"Ecotox. Environ. Safe."},{"key":"ci049684ab00010\/ci049684ab00010_1","first-page":"1065","volume":"53","author":"Ren S","year":"2003","journal-title":"Chemosphere"},{"key":"ci049684ab00011\/ci049684ab00011_1","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1002\/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M","volume":"21","author":"Aptula A. O.","year":"2002","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci049684ab00012\/ci049684ab00012_1","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1080\/105172397243079","volume":"7","author":"Schultz T. W.","year":"1997","journal-title":"Toxicol. Methods"},{"key":"ci049684ab00013\/ci049684ab00013_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1139\/v89-117","volume":"67","author":"Ferguson G.","year":"1989","journal-title":"Can. J. Chem."},{"key":"ci049684ab00014\/ci049684ab00014_1","volume-title":"v. R","author":"Hehre W. J.","year":"1986"},{"key":"ci049684ab00015\/ci049684ab00015_1","volume-title":"Density-functional theory of atoms and molecules","author":"Parr R. G.","year":"1989"},{"key":"ci049684ab00016\/ci049684ab00016_1","doi-asserted-by":"crossref","first-page":"3100","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ci049684ab00017\/ci049684ab00017_1","first-page":"5652","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ci049684ab00018\/ci049684ab00018_1","first-page":"789","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ci049684ab00019\/ci049684ab00019_1","volume-title":"Exploring Chemistry with Electronic Structure Methods","author":"Foresman J. B.","year":"1996"},{"key":"ci049684ab00020\/ci049684ab00020_1","first-page":"5637","volume":"104","author":"Cammi R.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ci049684ab00021\/ci049684ab00021_1","doi-asserted-by":"crossref","first-page":"9108","DOI":"10.1021\/jp991564w","volume":"103","author":"Cammi R.","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"ci049684ab00022\/ci049684ab00022_1","doi-asserted-by":"crossref","first-page":"5701","DOI":"10.1063\/1.1354187","volume":"114","author":"Cossi M.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ci049684ab00023\/ci049684ab00023_1","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1063\/1.1480445","volume":"117","author":"Cossi M.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ci049684ab00024\/ci049684ab00024_1","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi M.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ci049684ab00025\/ci049684ab00025_1","volume-title":"Revision B.03, Gaussian","author":"Frisch M. J."},{"key":"ci049684ab00027\/ci049684ab00027_1","volume-title":"Statistical Mechanics","author":"McQuarrie D. M.","year":"1970"},{"key":"ci049684ab00031\/ci049684ab00031_1","volume-title":"Syracuse Research Corporation","author":"PhysProp"},{"key":"ci049684ab00033\/ci049684ab00033_1","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1016\/S0166-445X(96)00842-9","volume":"38","author":"Sch\u00fc\u00fcrmann G.","year":"1997","journal-title":"Aquat. Toxicol."},{"key":"ci049684ab00034\/ci049684ab00034_1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1016\/S1093-3263(01)00149-8","volume":"20","author":"Bal\u00e1\u017e","year":"2002","journal-title":"J. Mol. Graph. Model."},{"key":"ci049684ab00035\/ci049684ab00035_1","first-page":"16","volume":"178","author":"Bal\u00e1\u017e","year":"1996","journal-title":"J. Theor. Biol."},{"key":"ci049684ab00036\/ci049684ab00036_1","first-page":"1468","volume":"32","author":"Cronin M. T. D.","year":"1996","journal-title":"Chemosphere"},{"key":"ci049684ab00037\/ci049684ab00037_1","doi-asserted-by":"crossref","first-page":"1221","DOI":"10.1016\/S0045-6535(02)00508-8","volume":"49","author":"Cronin M. T.","year":"2002","journal-title":"Chemosphere"},{"key":"ci049684ab00038\/ci049684ab00038_1","first-page":"160","volume":"129","author":"Ren S.","year":"2002","journal-title":"Toxicol. Lett."},{"key":"ci049684ab00039\/ci049684ab00039_1","first-page":"1317","volume":"16","author":"Bearden A. P.","year":"1997","journal-title":"Environ. Toxicol. Chem."},{"key":"ci049684ab00040\/ci049684ab00040_1","doi-asserted-by":"crossref","first-page":"987","DOI":"10.1021\/tx0340504","volume":"16","author":"Sch\u00fc\u00fcrmann G.","year":"2003","journal-title":"Chem. Res. Toxicol."},{"key":"ci049684ab00041\/ci049684ab00041_1","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1080\/10629369708033250","volume":"6","author":"Bureau","year":"1997","journal-title":"SAR QSAR Environ. Res."},{"key":"ci049684ab00042\/ci049684ab00042_1","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1080\/10629369608031710","volume":"5","author":"Schultz T. W.","year":"1996","journal-title":"SAR QSAR Environ. Res."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci049684a","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T02:32:33Z","timestamp":1680834753000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci049684a"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2005,2,2]]},"references-count":36,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2005,3,1]]}},"alternative-id":["10.1021\/ci049684a"],"URL":"https:\/\/doi.org\/10.1021\/ci049684a","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2005,2,2]]}}}