Computational Tools to Facilitate Early Warning of New Emerging Risk Chemicals
Innovative tools suitable for chemical risk assessment are being developed in numerous domains, such as non-target chemical analysis, omics, and computational approaches. These methods will also be critical components in an efficient early warning system (EWS) for the identification of potentially hazardous chemicals. Much knowledge is missing for current use chemicals and thus computational methodologies complemented with fast screening techniques will be critical. This paper reviews current computational tools, emphasizing those that are accessible and suitable for the screening of new and emerging risk chemicals (NERCs). The initial step in a computational EWS is an automatic and systematic search for NERCs in literature and database sources including grey literature, patents, experimental data, and various inventories. This step aims at reaching curated molecular structure data along with existing exposure and hazard data. Next, a parallel assessment of exposure and effects will be performed, which will input information into the weighting of an overall hazard score and, finally, the identification of a potential NERC. Several challenges are identified and discussed, such as the integration and scoring of several types of hazard data, ranging from chemical fate and distribution to subtle impacts in specific species and tissues. To conclude, there are many computational systems, and these can be used as a basis for an integrated computational EWS workflow that identifies NERCs automatically.
Authors
- Vikas Kumar (ORCID: https://orcid.org/0000-0002-9795-5967)
- Olivier Taboureau (ORCID: https://orcid.org/0000-0001-7081-2491)
- Patrik L. Andersson (ORCID: https://orcid.org/0000-0002-2088-6756)
- Ioana Chelcea
- Katrin Vorkamp (ORCID: https://orcid.org/0000-0002-1131-5687)
- Gianluca Selvestrel (ORCID: https://orcid.org/0000-0003-0653-3302)
- Liadys Mora Lagares (ORCID: https://orcid.org/0000-0002-6205-4675)
- Emilio Benfenati (ORCID: https://orcid.org/0000-0002-3976-5989)
- Lutz Ahrens (ORCID: https://orcid.org/0000-0002-5430-6764)
- Achilleas Karakoltzidis (ORCID: https://orcid.org/0009-0003-0703-4318)
- Nikiforos Alygizakis (ORCID: https://orcid.org/0000-0002-5727-4999)
- Karine Audouze (ORCID: https://orcid.org/0000-0001-7525-4089)
- Pedro N. Carvalho (ORCID: https://orcid.org/0000-0002-7131-9102)
- Farina Tariq
- Dimosthenis Andreas Sarigiannis (ORCID: https://orcid.org/0000-0003-2514-314X)
- Spyros Karakitsios
Institutions
- Inserm (FR)
- Mario Negri Institute for Pharmacological Research (IT)
- National and Kapodistrian University of Athens (GR)
- Aarhus University (DK)
- Université Paris Cité (FR)
- Aristotle University of Thessaloniki (GR)
- RISE Research Institutes of Sweden (SE)
- Istituto Universitario di Studi Superiori di Pavia (IT)
- Federal Institute for Risk Assessment (DE)
- Swedish University of Agricultural Sciences (SE)
- Sorbonne Paris Cité (FR)
- Institut de Recerca Biomèdica Catalunya Sud (ES)
- National Hellenic Research Foundation (GR)
- National Institute of Chemistry (SI)
- Istituti di Ricovero e Cura a Carattere Scientifico (IT)
- Universitat Rovira i Virgili (ES)
- Umeå University (SE)
Publication Details
- Journal
- Toxics
- Published
- 2024-10-12
- DOI
- https://doi.org/10.3390/toxics12100736
- Citations
- 3
- Primary Topic
- Chemical Safety and Risk Management
- Type
- article
- Field-Weighted Citation Impact
- 5.50
Funders
- European Commission
- HORIZON EUROPE Framework Programme