Training course: In-silico toxicology

Training course / February 20, 2023 - February 22, 2023, start at 1:30 p.m. on February 20, end at 2:00 p.m. on February 22 (CET)

Training course: In-silico toxicology

Face-to-face training course (two half days, one full day, lunch-to-lunch)

Training topic

This training course will introduce the participants to different in-silico approaches for estimation of human health toxicological endpoints, namely QSAR models, read-across, and the TTC (threshold of toxicological concern) concept. The training will also outline the basic principles of physiologically based kinetic (PBK) modeling, whereas the application of in-silico approaches in ecotoxicology will not be addressed in this course.

QSAR

The course will include demonstrations and explanations of currently available predictive toxicology models, such as Derek, VEGA, Toxtree, U.S. EPA T.E.S.T, Opera, and modules available in the OECD QSAR Application Toolbox. Participants will learn the difference between statistical models and models based on structural alerts. Strengths and weaknesses of individual modeling approaches will be explained. Model applicability domain and quality issues related to predictions of specific substances (or classes of substances) will be made intuitively understandable. Sampling the underlying databases, looking for toxicologically relevant analogues and subsequently validating a model for a specific type of substance will be illustrated using the OECD QSAR Application Toolbox.

A focus will be on the interpretation of QSAR results and their reliability, whereas the derivation or application of different QSAR models will not be at the focus of this training.

Read-across

Read-across, the general principles of similarity, and the different steps of the evaluation will be explained. Recent guidance documents such as the RAAF (ECHA 2015) will be taken into account. Based on read-across examples, participants will learn about the difficulties in the definition of source compounds and the assessment of uncertainty. New concepts such as the support of read-across by in-vitro or in-silico approaches will be outlined showing examples e.g. from the EU-ToxRisk project.

Threshold of toxicological concern (TTC)

Application of the TTC concept will be explained: its use and limitations in the absence of experimental data. Special attention will be given to frequent application errors such as the consideration of exclusion criteria, application to infants etc. The recently developed EFSA guidance will be used for the training.

PBK modeling

Participants will be introduced to the basic principles of PBK modeling, distinguishing bottom-up from top-down approaches. In addition, frequently made assumptions will be outlined as well as the role of sensitivity and uncertainty analyses.

Organizational details

This training course will be held at Fraunhofer ITEM. It consists of several sessions, each a mixture of lectures, discussion and hands-on sessions. Participants will get an overview of the possibilities of reproducing/validating model predictions provided in dossiers in order to evaluate their usefulness for risk and hazard assessment. Hands-on exercises on cases dealing with prioritization of potentially carcinogenic substances (both genotoxic and non-genotoxic) and TTC concepts will give participants a clear idea of the possibilities and difficulties of applying predictive methods in (regulatory) toxicology.

During the training, participants will use their own laptop/desktop computer with the OECD QSAR Toolbox, VEGA and Toxtree software installed in advance, and some of the hands-on examples will make use of this software.

Event details

Program

Training outline

Registration

Registration deadline: January 23, 2023

The number of participants is limited to 25.

Costs

€1500 (students: €750)

Location

Fraunhofer ITEM, Nikolai-Fuchs-Str. 1, 30625 Hannover, Germany

Date

February 20, 2023 - February 22, 2023, start at 1:30 p.m. on February 20, end at 2:00 p.m. on February 22 (CET)

Language

English

Trainers

Click below on the blue bars to learn more about the two trainers – Dr. Sylvia Escher (Fraunhofer ITEM) and Dr. Emiel Rorije (RIVM) – and their professional background.

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Sylvia Escher (Fraunhofer ITEM)
Sylvia Escher is head of the Fraunhofer ITEM department of in silico toxicology. The focus of her work is on the development and maintenance of toxicological databases, e.g. FeDTex (covering studies on reprotoxicity) or RepDose (www.fraunhofer-repdose.de). RepDose comprises about 3000 compounds with subacute to chronic in-vivo animal studies.

The toxicological databases are used to develop and improve methods for human risk assessment. Examples in this context are the development of a TTC approach for inhalable compounds or analyses of time and interspecies extrapolation factors.

Currently, Sylvia Escher is involved in the RISK-HUNT3R project, where she collaborates with several partners in the development of concepts to predict the toxicity of groups of inhalable compounds by in-silico and in-vitro methods. Improvement of read-across concepts by integration of new-approach methodologies, in particular the integration of PBK modeling, is also in her focus.

Sylvia Escher is a chemist and trained toxicologist. She earned her doctoral degree in chemistry from the Leibniz University in Hannover in 1999.
Read more about Sylvia Escher's research:
Emiel Rorije (RIVM)

Emiel Rorije graduated in (theoretical) chemistry (1992) and has been working on (toxicological) QSAR evaluation and development since then, in academia (University of Utrecht), government (RIVM) and in industry (BASF). His current focus is on evaluation, application and development of human toxicological structure-activity models and retrospective data analysis (skin irritation/corrosion, sensitization, reproductive and developmental toxicity). He has been part of the OECD QSAR Toolbox project management group from the beginning (since 2008) and is part of the OECD Expert Groups on Defined Approaches for skin sensitization and skin and eye irritation. He led the in-silico work package in the EU 7^th FW project "EuroMix" on mixture toxicity risk assessment (2017-2020) and is currently strongly involved in the EU discussions on the introduction of a generic mixture assessment factor in REACH – as part of the EU Chemicals Strategy for Sustainability. On a daily basis, he is involved in dossier evaluation, screening and prioritization of REACH registrations, as part of the Dutch competent authority for REACH regulation.

Dr. Rorije has given several courses and workshops on QSARs, among others a two-day course on QSARs/RA/categories in risk assessment for ECHA (2011), contributions to the TRISK program (2011, 2012), summer courses on chemoinformatics in the EU MarieCurie program (2012-2013), yearly contributions to the Postacademic Education program Toxicology (PET) in the Netherlands on computational chemistry in the modules Risk Assessment and Mutagenicity and Carcinogenicity, and regular demonstration courses on the OECD QSAR Application Toolbox. In recent years (2015-2022), together with Sylvia escher he organized a series of courses, both face-to-face and online, on predictive computational toxicology tools for the European Food and Safety Authority (EFSA) aimed at EFSA panel members, EFSA network members and EFSA staff.

Online registration

Please note that the above training is already fully booked.

If you wish to be informed about future training courses at Fraunhofer ITEM about this training topic, please fill in the below registration form to subscribe to our mailing list. We will then inform you by e-mail, once the next in-silico toxicology training course will have been scheduled.

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In-silico toxicology

Training course / February 20, 2023 - February 22, 2023, start at 1:30 p.m. on February 20, end at 2:00 p.m. on February 22 (CET)