Computational Tools to Facilitate Early Warning of New Emerging Risk Chemicals.
Farina Tariq, Lutz Ahrens, Nikiforos A Alygizakis, Karine Audouze, Emilio Benfenati, Pedro N Carvalho, Ioana Chelcea, Spyros Karakitsios, Achilleas Karakoltzidis, Vikas Kumar, Liadys Mora Lagares, Dimosthenis Sarigiannis, Gianluca Selvestrel, Olivier Taboureau, Katrin Vorkamp, Patrik L Andersson
Author Information
Farina Tariq: Department of Chemistry, Ume�� University, 901 87 Ume��, Sweden.
Lutz Ahrens: Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences (SLU), 756 51 Uppsala, Sweden. ORCID
Nikiforos A Alygizakis: Department of Chemistry, National and Kapodistrian University of Athens, 15772 Athens, Greece. ORCID
Karine Audouze: University Paris Cit��, INSERM U1124, 75006 Paris, France. ORCID
Emilio Benfenati: Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, 20156 Milano, Italy. ORCID
Pedro N Carvalho: Department of Environmental Science, Aarhus University, 8000 Roskilde, Denmark. ORCID
Ioana Chelcea: Department of Chemistry, Ume�� University, 901 87 Ume��, Sweden. ORCID
Spyros Karakitsios: HERACLES Research Center on the Exposome and Health, Center for Interdisciplinary Research and Innovation, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Achilleas Karakoltzidis: HERACLES Research Center on the Exposome and Health, Center for Interdisciplinary Research and Innovation, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. ORCID
Vikas Kumar: Environmental Analysis and Management Using Computer Aided Process Engineering (AGACAPE), Institut d'Investigaci�� Sanit��ria Pere Virgili (IISPV), Universitat Rovira i Virgili (URV), 43204 Reus, Spain. ORCID
Liadys Mora Lagares: Laboratory for Cheminformatics, Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia. ORCID
Dimosthenis Sarigiannis: HERACLES Research Center on the Exposome and Health, Center for Interdisciplinary Research and Innovation, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Gianluca Selvestrel: Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, 20156 Milano, Italy. ORCID
Olivier Taboureau: University Paris Cit��, INSERM U1124, 75006 Paris, France. ORCID
Katrin Vorkamp: Department of Environmental Science, Aarhus University, 8000 Roskilde, Denmark. ORCID
Patrik L Andersson: Department of Chemistry, Ume�� University, 901 87 Ume��, Sweden. ORCID
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.
