In silico toxicology protocols

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.

MYATT Glenn;  AHLBERG Ernst;  AKAHORI Yumi;  ALLEN David;  AMBERG Alexander;  ANGER Lennart T;  APTULA Aynur;  AUERBACH Scott;  BEILKE Lisa D.;  BELLION Phillip;  BENIGNI Romualdo;  BERCU Joel;  BOOTH Ewan D;  BOWER Dave;  BRIGO Alessandro;  BURDEN Natalie;  CAMMERER Zoryana;  CRONIN Mark;  CROSS Kevin P.;  CUSTER Laura;  DETTWILER Magdalena;  DOBO Krista;  FORD Kevin A.;  FORTIN Mari C;  GAD-MCDONALD Samantha E;  GELLATLY Nichola;  GERVAIS Véronique;  GLOVER Kyle P;  GLOWIENKE Susanne;  VAN GOMPEL Jacky;  GUTSELL Steve;  HARDY Barry;  HARVEY James;  HILLEGASS Jedd;  HONMA Masamitsu;  HSIEH Jui-Hua;  HSU Chia-Wen;  HUGHES Kathy;  JOHNSON Candice;  JOLLY Robert;  JONES David;  KEMPER Ray;  KENYON Michelle;  KIM Marlene T;  KRUHLAK Naomi;  KULKARNI Sunil A;  KUEMMERER Klaus;  LEAVITT Penny;  MAJER Bernhard;  MASTEN Scott;  MILLER Scott;  MOSER Janet;  MUMTAZ Moiz;  MUSTER Wolfgang;  NEILSON Louise;  OPREA Tudor L.;  PATLEWICZ Grace;  PAULINO Alexandre;  LO PIPARO Elena;  POWLEY Mark;  QUIGLEY Donald P.;  REDDY M Vijayaraj;  RICHARZ Andrea;  RUIZ Patricia;  SCHILTER Benoît;  SERAFIMOVA Rositsa;  SIMPSON Wendy;  STAVITSKAYA Lidiya;  STIDL Reinhard;  SUAREZ-RODRIGUEZ Diana;  SZABO David T;  TEASDALE Andrew;  TREJO-MARTIN Alejandra;  VALENTIN Jean-Pierre;  VUORINEN Anna;  WALL Brian A;  WATTS Pete;  WHITE Angela;  WICHARD Joerg;  WITT Kristine;  WOOLLEY Adam;  WOOLLEY David;  ZWICKL Craig;  HASSELGREN Catrin; 

2018-05-24

ACADEMIC PRESS INC ELSEVIER SCIENCE

JRC107447

0273-2300,   

https://publications.jrc.ec.europa.eu/repository/handle/JRC107447,   

10.1016/j.yrtph.2018.04.014,