Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability
- Departament d’Enginyeria Quimica, Universitat Rovira i Virgili, Tarragona, Catalonia (Spain)
- Departament d’Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Tarragona, Catalonia (Spain)
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. - Highlights: • Consensus method to predict ready biodegradability by prioritizing multiple QSARs. • Consensus reduced the amount of unpredictable chemicals to less than 2%. • Performance increased with the number of QSAR models considered. • The absence of 2D atom pairs contributed significantly to the consensus model.
- OSTI ID:
- 22687690
- Journal Information:
- Environmental Research, Vol. 1542; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0013-9351
- Country of Publication:
- United States
- Language:
- English
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