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Here we report the proof of principle that a predictive method for octanol\u2010water partition coefficient (log<jats:italic>P<\/jats:italic>) based on <jats:sup>1<\/jats:sup>H\u2010NMR spectra in <jats:italic>d<\/jats:italic><jats:sup>3<\/jats:sup>\u2010chloroform is feasible and can yield accuracy comparable to in silico log<jats:italic>P<\/jats:italic> models. The Spectrometric Data\u2010Activity Relationship (QSDAR) reported predicts log<jats:italic>P<\/jats:italic> of neutral organic chemicals using descriptors derived only from <jats:sup>1<\/jats:sup>H\u2010NMR chemical shifts, integrations and peak widths. Proton NMR spectra of 140 compounds with diverse structures were used to construct a Multiple Linear Regression (MLR) and a Partial Least Squares (PLS) model that predicts log<jats:italic>P.<\/jats:italic> The optimized models were internally validated by K\u2010fold cross validation and leave\u2010one\u2010out validation, and externally with a test set of 28 chemicals. The squared regression coefficients of prediction for the MLR and PLS regression models were 0.970 and 0.971 respectively, showing that the method allows accurate prediction of log<jats:italic>P<\/jats:italic> values exclusively from predicted <jats:sup>1<\/jats:sup>H NMR spectra.<\/jats:p>","DOI":"10.1002\/minf.201300172","type":"journal-article","created":{"date-parts":[[2014,4,15]],"date-time":"2014-04-15T21:27:31Z","timestamp":1397597251000},"page":"286-292","source":"Crossref","is-referenced-by-count":8,"title":["Global Model for Octanol\u2010Water Partition Coefficients from Proton Nuclear Magnetic Resonance Spectra"],"prefix":"10.1002","volume":"33","author":[{"given":"Nan","family":"An","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farid","family":"Van\u2005Der\u2005Mei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adelina","family":"Voutchkova\u2010Kostal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2014,4,15]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr60274a001"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(96)00423-1"},{"key":"e_1_2_6_3_2","first-page":"381","volume":"45","author":"Edwards M. 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