TY - JOUR

T1 - In silico toxicology protocols

AU - Myatt, Glenn J.

AU - Ahlberg, Ernst

AU - Akahori, Yumi

AU - Allen, David

AU - Amberg, Alexander

AU - Anger, Lennart T.

AU - Aptula, Aynur

AU - Auerbach, Scott

AU - Beilke, Lisa

AU - Bellion, Phillip

AU - Benigni, Romualdo

AU - Bercu, Joel

AU - Booth, Ewan D.

AU - Bower, Dave

AU - Brigo, Alessandro

AU - Burden, Natalie

AU - Cammerer, Zoryana

AU - Cronin, Mark T.D.

AU - Cross, Kevin P.

AU - Custer, Laura

AU - Dettwiler, Magdalena

AU - Dobo, Krista

AU - Ford, Kevin A.

AU - Fortin, Marie C.

AU - Gad-McDonald, Samantha E.

AU - Gellatly, Nichola

AU - Gervais, Véronique

AU - Glover, Kyle P.

AU - Glowienke, Susanne

AU - Van Gompel, Jacky

AU - Gutsell, Steve

AU - Hardy, Barry

AU - Harvey, James S.

AU - Hillegass, Jedd

AU - Honma, Masamitsu

AU - Hsieh, Jui Hua

AU - Hsu, Chia Wen

AU - Hughes, Kathy

AU - Johnson, Candice

AU - Jolly, Robert

AU - Jones, David

AU - Kemper, Ray

AU - Kenyon, Michelle O.

AU - Kim, Marlene T.

AU - Kruhlak, Naomi L.

AU - Kulkarni, Sunil A.

AU - Kümmerer, Klaus

AU - Leavitt, Penny

AU - Majer, Bernhard

AU - Masten, Scott

AU - Miller, Scott

AU - Moser, Janet

AU - Mumtaz, Moiz

AU - Muster, Wolfgang

AU - Neilson, Louise

AU - Oprea, Tudor I.

AU - Patlewicz, Grace

AU - Paulino, Alexandre

AU - Lo Piparo, Elena

AU - Powley, Mark

AU - Quigley, Donald P.

AU - Reddy, M. Vijayaraj

AU - Richarz, Andrea Nicole

AU - Ruiz, Patricia

AU - Schilter, Benoit

AU - Serafimova, Rositsa

AU - Simpson, Wendy

AU - Stavitskaya, Lidiya

AU - Stidl, Reinhard

AU - Suarez-Rodriguez, Diana

AU - Szabo, David T.

AU - Teasdale, Andrew

AU - Trejo-Martin, Alejandra

AU - Valentin, Jean Pierre

AU - Vuorinen, Anna

AU - Wall, Brian A.

AU - Watts, Pete

AU - White, Angela T.

AU - Wichard, Joerg

AU - Witt, Kristine L.

AU - Woolley, Adam

AU - Woolley, David

AU - Zwickl, Craig

AU - Hasselgren, Catrin

N1 - Funding Information: Research reported in this publication was supported by the National Institute of Environmental Health Sciences of the National Institutes of Health under Award Number R43ES026909 . The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. The authors would like to thank Sachin Bhusari and George Pugh from the Coca-Cola Company for their input into the manuscript. Publisher Copyright: © 2018 The Authors

PY - 2018/7/1

Y1 - 2018/7/1

N2 - The present publication surveys several applications of in silico (i.e., computational) toxicology approaches across different industries and institutions. It highlights the need to develop standardized protocols when conducting toxicity-related predictions. This contribution articulates the information needed for protocols to support in silico predictions for major toxicological endpoints of concern (e.g., genetic toxicity, carcinogenicity, acute toxicity, reproductive toxicity, developmental toxicity) across several industries and regulatory bodies. Such novel in silico toxicology (IST) protocols, when fully developed and implemented, will ensure in silico toxicological assessments are performed and evaluated in a consistent, reproducible, and well-documented manner across industries and regulatory bodies to support wider uptake and acceptance of the approaches. The development of IST protocols is an initiative developed through a collaboration among an international consortium to reflect the state-of-the-art in in silico toxicology for hazard identification and characterization. A general outline for describing the development of such protocols is included and it is based on in silico predictions and/or available experimental data for a defined series of relevant toxicological effects or mechanisms. The publication presents a novel approach for determining the reliability of in silico predictions alongside experimental data. In addition, we discuss how to determine the level of confidence in the assessment based on the relevance and reliability of the information.

AB - The present publication surveys several applications of in silico (i.e., computational) toxicology approaches across different industries and institutions. It highlights the need to develop standardized protocols when conducting toxicity-related predictions. This contribution articulates the information needed for protocols to support in silico predictions for major toxicological endpoints of concern (e.g., genetic toxicity, carcinogenicity, acute toxicity, reproductive toxicity, developmental toxicity) across several industries and regulatory bodies. Such novel in silico toxicology (IST) protocols, when fully developed and implemented, will ensure in silico toxicological assessments are performed and evaluated in a consistent, reproducible, and well-documented manner across industries and regulatory bodies to support wider uptake and acceptance of the approaches. The development of IST protocols is an initiative developed through a collaboration among an international consortium to reflect the state-of-the-art in in silico toxicology for hazard identification and characterization. A general outline for describing the development of such protocols is included and it is based on in silico predictions and/or available experimental data for a defined series of relevant toxicological effects or mechanisms. The publication presents a novel approach for determining the reliability of in silico predictions alongside experimental data. In addition, we discuss how to determine the level of confidence in the assessment based on the relevance and reliability of the information.

KW - Computational toxicology

KW - Expert alert

KW - Expert review

KW - In silico

KW - In silico toxicology

KW - Predictive toxicology

KW - QSAR

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=85046116125&partnerID=8YFLogxK

U2 - 10.1016/j.yrtph.2018.04.014

DO - 10.1016/j.yrtph.2018.04.014

M3 - Journal articles

C2 - 29678766

AN - SCOPUS:85046116125

VL - 96

SP - 1

EP - 17

JO - Regulatory toxicology and pharmacology : RTP

JF - Regulatory toxicology and pharmacology : RTP

SN - 0273-2300

ER -