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
Affiliations
Farina Tariq
Department of Chemistry, Umeå University, 901 87 Umeå, Sweden
Lutz Ahrens
Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences (SLU), 756 51 Uppsala, Sweden
Nikiforos A. Alygizakis
Department of Chemistry, National and Kapodistrian University of Athens, 15772 Athens, Greece
Karine Audouze
University Paris Cité, INSERM U1124, 75006 Paris, France
Emilio Benfenati
Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, 20156 Milano, Italy
Pedro N. Carvalho
Department of Environmental Science, Aarhus University, 8000 Roskilde, Denmark
Ioana Chelcea
Department of Chemistry, Umeå University, 901 87 Umeå, Sweden
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
Vikas Kumar
Environmental Analysis and Management Using Computer Aided Process Engineering (AGACAPE), Institut d’Investigació Sanitària Pere Virgili (IISPV), Universitat Rovira i Virgili (URV), 43204 Reus, Spain
Liadys Mora Lagares
Laboratory for Cheminformatics, Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia
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
Olivier Taboureau
University Paris Cité, INSERM U1124, 75006 Paris, France
Katrin Vorkamp
Department of Environmental Science, Aarhus University, 8000 Roskilde, Denmark
Patrik L. Andersson
Department of Chemistry, Umeå University, 901 87 Umeå, Sweden
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.
