BACKGROUND: Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect of EDCs causing ...

/pdf/compara-collaborative-modeling-project-for-androgen-receptor-2z8s29b9t3.pdf

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.

In silico toxicology is an emerging field. It gains increasing importance as research is aiming to decrease the use of animal experiments as suggested in the 3R principles by Russell and Burch. In silico toxicology is a means to identify hazards of compounds before synthesis, and thus in very early stages of drug development. For chemical industries, as well as regulatory agencies it can aid in gap‐filling and guide risk minimization strategies. Techniques such as structural alerts, read‐across, quantitative structure–activity relationship, machine learning, and deep learning allow to use in silico toxicology in many cases, some even when data is scarce. Especially the concept of adverse outcome pathways puts all techniques into a broader context and can elucidate predictions by mechanistic insights.

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

https://hal-ineris.archives-ouvertes.fr/ineris-01863939/document

Ab initio chemical safety assessment : A workflow based on exposure considerations and non-animal methods

Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy.

Read-across (RAx) translates available information from well-characterized chemicals tothe substance for which there is a toxicological data gap. The OECD is working on case studies to probe general applicability of RAx, and several regulations (e.g. EU-REACH) already allow this procedure to be used to waive new in vivotests. The decision to prepare a review on the state of the art of RAx as a tool for risk assessment for regulatory purposes was taken during a workshop with international experts in Ranco, Italy in July 2018. Three major issues were identified that need optimisation to allowa higher regulatory acceptance rate of the RAx procedure: (i) the definition of similarity of source and target, (ii) the translation of biological/toxicological activity of source to target, in the RAx procedure, and (iii) how to deal with issues of ADMEthat may differ between source and target. The use of new approach methodologies (NAM) was discussed as one of the most important innovations to improve the acceptability of RAx. At present, NAM data may be used to confirm chemical and toxicological similarity. In the future, the use of NAM may be broadened to fully characterize the hazard and toxicokinetic properties of RAx compounds. Concerning available guidance, documents on Good Read-Across Practice (GRAP) and on best practices to perform and evaluatethe RAx process were identified. Here, in particular the RAx guidance, being worked out by the European Commission’s H2020 project EU-ToxRisk, together with many external partners with regulatory experience, is given.

/pdf/internationalization-of-read-across-as-a-validated-new-14b6zj7rip.pdf

Internationalization of read-across as a validated new approach method (NAM) for regulatory toxicology.

Navigating through the minefield of read-across tools: A review of in silico tools for grouping

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Navigating through the minefield of read-across tools: A review of in silico tools for grouping