Research

Selection and preparation of a dossier potentially neurotoxic chemical using in silico methods for the purpose of implementing the European chemical legislation REACH

Code:

V1-1914

Range:

01. November 2019 - 31. October 2020

Leader:

Marija Sollner Dolenc

Field:

1.04.02 Natural sciences and mathematics / Chemistry / Structural chemistry

Abstract:

The project is focused on the search for neurotoxic compounds in a group of chemicals that are used in industry in large quantities, using in silico methods. It is divided into four main tasks: setting up a set of chemicals, arranging their toxicological profiles, selecting candidates (one to five) by reviewing and comparing existing data and presenting a dossier for the selected candidate. The first task will be to review the databases on neurotoxic properties collected by various institutions such as the 'Environmental Protection Agency' (US EPA), the OECD and the European Chemicals Agency (ECHA) and selected a set of approximately 1000 chemicals. In the second case, for selected chemicals we will evaluate neurotoxicity with the corresponding QSAR models and make their in silico toxicological profiles. By using chemometric methods (grouping) we will identify some potential candidates. For one selected chemical we will prepare a dossier for its classification as a substance of very high concern (SVHC), on the basis of which it can be included in the candidate list of substances in accordance with the REACH Regulation or alternative measures will be proposed to minimize the risk for human health. An additional contribution of the project will be the evaluation of the QSAR models themselves, which will be obtained by comparing predicted and experimentally determined toxicological values.