促进新出现风险化学品早期预警的计算工具。

IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES
Toxics Pub Date : 2024-10-12 DOI:10.3390/toxics12100736
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
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引用次数: 0

摘要

目前正在许多领域开发适用于化学风险评估的创新工具,如非目标化学分析、omics 和计算方法。这些方法也将成为识别潜在危险化学品的高效预警系统(EWS)的重要组成部分。对于当前使用的化学品,我们还缺少很多知识,因此计算方法与快速筛选技术的互补将至关重要。本文回顾了当前的计算工具,重点介绍了那些可用于筛选新出现风险化学品 (NERC) 的计算工具。计算 EWS 的第一步是在文献和数据库来源(包括灰色文献、专利、实验数据和各种清单)中自动、系统地搜索 NERC。这一步的目的是获得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,并将信息输入到总体危害评分的加权中,最后确定潜在的 NERC。会上确定并讨论了一些挑战,如整合和评分多种类型的危害数据,从化学归宿和分布到对特定物种和组织的微妙影响。总之,目前有许多计算系统,这些系统可用作自动识别 NERC 的综合计算 EWS 工作流程的基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.

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来源期刊
Toxics
Toxics Chemical Engineering-Chemical Health and Safety
CiteScore
4.50
自引率
10.90%
发文量
681
审稿时长
6 weeks
期刊介绍: The Journal accepts papers describing work that furthers our understanding of the exposure, effects, and risks of chemicals and materials in humans and the natural environment as well as approaches to assess and/or manage the toxicological and ecotoxicological risks of chemicals and materials. The journal covers a wide range of toxic substances, including metals, pesticides, pharmaceuticals, biocides, nanomaterials, and polymers such as micro- and mesoplastics. Toxics accepts papers covering: The occurrence, transport, and fate of chemicals and materials in different systems (e.g., food, air, water, soil); Exposure of humans and the environment to toxic chemicals and materials as well as modelling and experimental approaches for characterizing the exposure in, e.g., water, air, soil, food, and consumer products; Uptake, metabolism, and effects of chemicals and materials in a wide range of systems including in-vitro toxicological assays, aquatic and terrestrial organisms and ecosystems, model mammalian systems, and humans; Approaches to assess the risks of chemicals and materials to humans and the environment; Methodologies to eliminate or reduce the exposure of humans and the environment to toxic chemicals and materials.
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