Literature DB >> 27671722

Validation of Computational Methods.

Grace Patlewicz1,2, Andrew P Worth3, Nicholas Ball4.   

Abstract

In this chapter, we provide an overview of how (Quantitative) Structure Activity Relationships, (Q)SARs, are validated and applied for regulatory purposes. We outline how chemical categories are derived to facilitate endpoint specific read-across using tools such as the OECD QSAR Toolbox and discuss some of the current difficulties in addressing the residual uncertainties of read-across. Finally we put forward a perspective of how non-testing approaches may evolve in light of the advances in new and emerging technologies and how these fit within the Adverse Outcome Pathway (AOP) framework.

Keywords:  (Quantitative) Structure Activity Relationship [(Q)SAR]; Adverse Outcome Pathways (AOPs); Integrated Approaches to Testing and Assessment (IATA); OECD Validation Principles; Read-across

Mesh:

Year:  2016        PMID: 27671722     DOI: 10.1007/978-3-319-33826-2_6

Source DB:  PubMed          Journal:  Adv Exp Med Biol        ISSN: 0065-2598            Impact factor:   2.622


  5 in total

1.  In silico toxicology protocols.

Authors:  Glenn J Myatt; Ernst Ahlberg; Yumi Akahori; David Allen; Alexander Amberg; Lennart T Anger; Aynur Aptula; Scott Auerbach; Lisa Beilke; Phillip Bellion; Romualdo Benigni; Joel Bercu; Ewan D Booth; Dave Bower; Alessandro Brigo; Natalie Burden; Zoryana Cammerer; Mark T D Cronin; Kevin P Cross; Laura Custer; Magdalena Dettwiler; Krista Dobo; Kevin A Ford; Marie C Fortin; Samantha E Gad-McDonald; Nichola Gellatly; Véronique Gervais; Kyle P Glover; Susanne Glowienke; Jacky Van Gompel; Steve Gutsell; Barry Hardy; James S Harvey; Jedd Hillegass; Masamitsu Honma; Jui-Hua Hsieh; Chia-Wen Hsu; Kathy Hughes; Candice Johnson; Robert Jolly; David Jones; Ray Kemper; Michelle O Kenyon; Marlene T Kim; Naomi L Kruhlak; Sunil A Kulkarni; Klaus Kümmerer; Penny Leavitt; Bernhard Majer; Scott Masten; Scott Miller; Janet Moser; Moiz Mumtaz; Wolfgang Muster; Louise Neilson; Tudor I Oprea; Grace Patlewicz; Alexandre Paulino; Elena Lo Piparo; Mark Powley; Donald P Quigley; M Vijayaraj Reddy; Andrea-Nicole Richarz; Patricia Ruiz; Benoit Schilter; Rositsa Serafimova; Wendy Simpson; Lidiya Stavitskaya; Reinhard Stidl; Diana Suarez-Rodriguez; David T Szabo; Andrew Teasdale; Alejandra Trejo-Martin; Jean-Pierre Valentin; Anna Vuorinen; Brian A Wall; Pete Watts; Angela T White; Joerg Wichard; Kristine L Witt; Adam Woolley; David Woolley; Craig Zwickl; Catrin Hasselgren
Journal:  Regul Toxicol Pharmacol       Date:  2018-04-17       Impact factor: 3.271

2.  Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: is aromatic N-oxide a structural alert for predicting DNA-reactive mutagenicity?

Authors:  Alexander Amberg; Lennart T Anger; Joel Bercu; David Bower; Kevin P Cross; Laura Custer; James S Harvey; Catrin Hasselgren; Masamitsu Honma; Candice Johnson; Robert Jolly; Michelle O Kenyon; Naomi L Kruhlak; Penny Leavitt; Donald P Quigley; Scott Miller; David Snodin; Lidiya Stavitskaya; Andrew Teasdale; Alejandra Trejo-Martin; Angela T White; Joerg Wichard; Glenn J Myatt
Journal:  Mutagenesis       Date:  2019-03-06       Impact factor: 3.000

3.  Conditional Toxicity Value (CTV) Predictor: An In Silico Approach for Generating Quantitative Risk Estimates for Chemicals.

Authors:  Jessica A Wignall; Eugene Muratov; Alexander Sedykh; Kathryn Z Guyton; Alexander Tropsha; Ivan Rusyn; Weihsueh A Chiu
Journal:  Environ Health Perspect       Date:  2018-05-29       Impact factor: 9.031

4.  Navigating the Minefield of Computational Toxicology and Informatics: Looking Back and Charting a New Horizon.

Authors:  Grace Patlewicz
Journal:  Front Toxicol       Date:  2020-06-25

5.  The 2021 update of the EPA's adverse outcome pathway database.

Authors:  Holly M Mortensen; Jonathan Senn; Trevor Levey; Phillip Langley; Antony J Williams
Journal:  Sci Data       Date:  2021-07-12       Impact factor: 6.444

  5 in total

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