Tariq Farina, Ahrens Lutz, Alygizakis Nikiforos A, Audouze Karine, Benfenati Emilio, Carvalho Pedro N, Chelcea Ioana, Karakitsios Spyros, Karakoltzidis Achilleas, Kumar Vikas, Mora Lagares Liadys, Sarigiannis Dimosthenis, Selvestrel Gianluca, Taboureau Olivier, Vorkamp Katrin, Andersson Patrik L
Department of Chemistry, Umeå University, 901 87 Umeå, Sweden.
Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences (SLU), 756 51 Uppsala, Sweden.
Toxics. 2024 Oct 12;12(10):736. doi: 10.3390/toxics12100736.
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.
许多领域正在开发适用于化学风险评估的创新工具，如非靶向化学分析、组学和计算方法。这些方法也将是高效早期预警系统（EWS）中识别潜在危险化学品的关键组成部分。对于当前使用的化学品，我们仍缺乏很多知识，因此辅以快速筛选技术的计算方法将至关重要。本文综述了当前的计算工具，重点介绍了那些易于获取且适用于筛选新型和新兴风险化学品（NERC）的工具。计算EWS的第一步是在包括灰色文献、专利、实验数据和各种清单在内的文献和数据库来源中自动、系统地搜索NERC。这一步旨在获取经过整理的分子结构数据以及现有的暴露和危害数据。接下来，将对暴露和影响进行并行评估，这将把信息输入到总体危害评分的权重计算中，最后识别潜在的NERC。文中识别并讨论了几个挑战，比如整合多种类型的危害数据并进行评分，这些数据涵盖从化学物质的归宿和分布到对特定物种和组织的细微影响等方面。总之，有许多计算系统，这些系统可作为自动识别NERC的综合计算EWS工作流程的基础。
