title: Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability.
abstract: Ready 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 available in 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.
authors.affiliation: Departament d'Enginyeria Quimica, Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.
authors.forename: Alberto
authors.initials: A
authors.lastname: Fernández
authors.affiliation: Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.
authors.forename: Robert
authors.initials: R
authors.lastname: Rallo
authors.affiliation: Departament d'Enginyeria Quimica, Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Giralt
mesh_terms: D001673:Biodegradation, Environmental; D057919:Biological Oxygen Demand Analysis; D003198:Computer Simulation; D004785:Environmental Pollutants / Q000378:metabolism; D008962:Models, Theoretical; D010795:Phthalic Acids / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants; D010795:Phthalic Acids; C042080:diisodecyl phthalate
keywords: Biodegradability; In silico; Prioritization; Qsar