Knoell QSAR team contribution to a new network of in silico models

In the last five years, knoell participated in the EU funded LIFE CONCERT REACH project, whose main aim has been the development of a large network of in silico models for regulatory purposes, focusing mainly on data generation for REACH dossier preparation, but with the possibility to extend them to other regulatory purposes as well (e.g., plant protection products, biocides, cosmetics). The established network provides access to more than 300 models, including (Q)SAR, automated read-across tools, in silico-based weight of evidence tools as well as dataset and tools for development of new models.

Knoell’s main task has been to bring in the experience and expertise of the consultant, with the aim of supporting the development of new in silico models, improving the model’s documentation, supporting the development of the tools and network, so that the correct information is provided in the models’ outcome, which allows the expert evaluation of the in silico-generated results and their reliability.
Knoell experts contributed to the project bringing the consultant view and by advising about the practical implementation of the legal requirements in use of QSARs and read-across in the dossiers preparation. Knoell provided ideas on improvements of the documentation of both QSAR model’s and the generated results. The aim was to include the information required by the authorities as well details required by the users, for an expert evaluation of the results.
Knoell presented the outcomes of the project in several workshops and Chemical watch articles, and prepared practical examples of using QSAR models for REACH dossier preparation. The main targets of these activities were industrial representatives. The practical examples prepared by knoell about the use of QSARs are available in the project website, at the following link.

LIFE CONCERT REACH: in a nutshell

•  Five-year project involving representatives from the model developers, industry and consultant services
•  Four in silico platforms linked, providing access to more than 450 QSAR models for 80 endpoints, including evaluation of endocrine activity: VEGA, Danish QSAR Database, OCHEM and Ambit
•  A new freely available web-based gateway, providing direct access to the models and their documentation, including QSAR model reporting formats (QMRFs)
• New tools developed for automated read-across (VERA) and weight of evidence evaluation (SWAN)
• Active collaboration with EU regulators, for improvement of the in silico models
• Dissemination activities organised, including workshops, webinars, case studies and publications 

More information about the project and its outcomes can be found in a recent article published by knoell on ChemicalWatch: “What does a network of QSAR, read-across and non testing method-based weight of evidence in silico tools offer?” (Gonella Diaza R., 2023), accessible at the following link.