Tag archives: (Q)SAR

The application of in silico approaches to food chemical assessments

Hazard identification and characterization for food safety assessment (e.g., flavourings, food contact materials, food contaminants) takes advantage of the availability of relevant data in appropriate databases as well as the application of in silico toxicology methods including category formation (i.e., chemical grouping), read-across, expert rule-based systems (i.e., structural alerts), and statistical-based systems (i.e., Quantitative Structure-Activity …

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Important Aspects to Consider in the Application of in silico Tools for Regulatory Contexts

This year has been very exciting for the computational toxicology group at Instem. Together with our collaborators, customers, partners and colleagues we progressed our efforts to further regulatory acceptance and use of in silico approaches to support the 3Rs.

Thoughts on the (Q)SAR Assessment Framework (QAF)

The (Q)SAR Assessment Framework (QAF) was recently published by Organization for Economic Co-operation and Development (OECD) and presents an approach that can be used by regulators to assess the validity of (Quantitative) Structure-Activity Relationship (QSAR) models and their individual predictions.

Assessing whether In Silico models are fit-for-purpose

In Silico methods are used to predict a toxicological outcome directly from the chemical structure. In general, the state-of-the-art is to use multiple methodologies in combination with an expert review of prediction results.1 These approaches are used either as a direct replacement for an in vitro or in vivo assay or a part of a …

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In silico toxicology assessments throughout the product life cycle

In silico toxicology refers to computational methods that predicts toxicological endpoints or mechanisms. It offers a cost-effective, rapid, and animal-free approach to support toxicological hazard assessments. There are increasing numbers of applications where it has been shown that in silico toxicology can be very useful as well as standardized procedures for performing in silico assessments.1,2 However, …

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World Congress on Alternatives

The World Congress on Alternatives and Animal Use in the Life Sciences is where scientists from academia, industry, government, and the non-profit sector meet to advance the 3Rs—to reduce, refine, and replace the use of animals. This year the conference – WC12 – is being held at Niagara Falls in Canada.1 The conference is organized …

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Update from QSAR 2023

We recently attended the 20th International Workshop on (Q)SAR in Environmental and Health Sciences (QSAR 2023) held in Copenhagen. It was a great meeting with many interesting topics, including read-across approaches, new methods, and applications of (Q)SARs. We were happy to provide a course on regulatory uses of in silico modelling, covering different applications across …

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