Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability

image_prioReady biodegradability is a key property for evaluating the long-term effects of chemicals on the environment and human health. As such, it is used as a screening test for the assessment of persistent, bioaccumulative and toxic substances. Regulators encourage the use of non-testing methods, such as in silico models, to save money and time. A dataset of 757 chemicals was collected to assess the performance of four freely availablein silico models that predict ready biodegradability. They were applied to develop a new consensus method that prioritizes the use of each individual model according to its performance on chemical subsets driven by the presence or absence of different molecular descriptors. This consensus method was capable of almost eliminating unpredictable chemicals, while the performance of combined models was substantially improved with respect to that of the individual models.

Fernández A, Rallo R, Giralt F. Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability. Environmental Research, 2015, 142, 161-168

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About robertrallo

Associate Professor, Dept. d'Eng. Informàtica i Matemàtiques at URV; Director of BioCENIT, Bioinformatics & Computational Environmental Engineering Research Team at URV; Member of ATIC, Advanced Technology & Innovation Center at URV; Visiting Scholar at UCLA; Member of the WaTeR center, UCLA; Member of the Center for Environmental Implications of Nanotechnology (CEIN), UCLA; Member of the Center for Nanobiology and Predictive Toxicology (CNPT), UCLA.

Posted on July 21, 2015, in Uncategorized. Bookmark the permalink. Leave a comment.

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