کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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443733 | 692760 | 2007 | 12 صفحه PDF | دانلود رایگان |
The soil sorption partition coefficient (log Koc) of a heterogeneous set of 643 organic non-ionic compounds, with a range of more than 6 log units, is predicted by a statistically validated QSAR modeling approach. The applied multiple linear regression (ordinary least squares, OLS) is based on a variety of theoretical molecular descriptors selected by the genetic algorithms-variable subset selection (GA-VSS) procedure. The models were validated for predictivity by different internal and external validation approaches. For external validation we applied self organizing maps (SOM) to split the original data set: the best four-dimensional model, developed on a reduced training set of 93 chemicals, has a predictivity of 78% when applied on 550 validation chemicals (prediction set). The selected molecular descriptors, which could be interpreted through their mechanistic meaning, were compared with the more common physico-chemical descriptors log Kow and log Sw. The chemical applicability domain of each model was verified by the leverage approach in order to propose only reliable data. The best predicted data were obtained by consensus modeling from 10 different models in the genetic algorithm model population.
Journal: Journal of Molecular Graphics and Modelling - Volume 25, Issue 6, March 2007, Pages 755–766