QSAR model reproducibility and applicability a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

QSAR model reproducibility and applicability : a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

Copyright © 2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 32(2011), 11 vom: 30. Aug., Seite 2386-96
1. Verfasser: Roy, Partha Pratim (VerfasserIn)
Weitere Verfasser: Kovarich, Simona, Gramatica, Paola
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2011
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Halogenated Diphenyl Ethers Triazoles Hydroxyl Radical 3352-57-6
Beschreibung
Zusammenfassung:Copyright © 2011 Wiley Periodicals, Inc.
The crucial importance of the three central OECD principles for quantitative structure-activity relationship (QSAR) model validation is highlighted in a case study of tropospheric degradation of volatile organic compounds (VOCs) by OH, applied to two CADASTER chemical classes (PBDEs and (benzo-)triazoles). The application of any QSAR model to chemicals without experimental data largely depends on model reproducibility by the user. The reproducibility of an unambiguous algorithm (OECD Principle 2) is guaranteed by redeveloping MLR models based on both updated version of DRAGON software for molecular descriptors calculation and some freely available online descriptors. The Genetic Algorithm has confirmed its ability to always select the most informative descriptors independently on the input pool of variables. The ability of the GA-selected descriptors to model chemicals not used in model development is verified by three different splittings (random by response, K-ANN and K-means clustering), thus ensuring the external predictivity of the new models, independently of the training/prediction set composition (OECD Principle 5). The relevance of checking the structural applicability domain becomes very evident on comparing the predictions for CADASTER chemicals, using the new models proposed herein, with those obtained by EPI Suite
Beschreibung:Date Completed 23.09.2011
Date Revised 19.08.2013
published: Print-Electronic
CommentIn: J Comput Chem. 2013 Jul 30;34(20):1794-5. doi: 10.1002/jcc.23322. - PMID 23677674
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21820