Vegosen Leora, Martin Todd M
Oak Ridge Institute for Science and Education, 100 ORAU Way, Oak Ridge, TN 37830, USA.
National Risk Management Research Laboratory, U.S. Environmental Protection Agency, 26 W. Martin Luther King Dr., Cincinnati, OH 45268, USA.
Clean Technol Environ Policy. 2020 Mar 1;22(2):441-458. doi: 10.1007/s10098-019-01795-w.
Comparative chemical hazard assessment, which compares hazards for several endpoints across several chemicals, can be used for a variety of purposes including alternatives assessment and the prioritization of chemicals for further assessment. A new framework was developed to compile and integrate chemical hazard data for several human health and ecotoxicity endpoints from public online sources including hazardous chemical lists, Globally Harmonized System hazard codes (H-codes) or hazard categories from government health agencies, experimental quantitative toxicity values, and predicted values using Quantitative Structure-Activity Relationship (QSAR) models. QSAR model predictions were obtained using EPA's Toxicity Estimation Software Tool. Java programming was used to download hazard data, convert data from each source into a consistent score record format, and store the data in a database. Scoring criteria based on the EPA's Design for the Environment Program Alternatives Assessment Criteria for Hazard Evaluation were used to determine ordinal hazard scores (i.e., low, medium, high, or very high) for each score record. Different methodologies were assessed for integrating data from multiple sources into one score for each hazard endpoint for each chemical. The chemical hazard assessment (CHA) Database developed in this study currently contains more than 990,000 score records for more than 85,000 chemicals. The CHA Database and the methods used in its development may contribute to several cheminformatics, public health, and environmental activities.
比较化学危害评估可用于多种目的，包括替代品评估和确定需进一步评估的化学品优先级，它能比较多种化学品在多个终点的危害。我们开发了一个新框架，用于从包括危险化学品清单、全球统一制度危险代码（H代码）或政府卫生机构的危险类别、实验定量毒性值以及使用定量构效关系（QSAR）模型的预测值等公共在线来源收集和整合多种人类健康和生态毒性终点的化学危害数据。QSAR模型预测是使用美国环境保护局的毒性估计软件工具获得的。使用Java编程来下载危害数据，将每个来源的数据转换为一致的评分记录格式，并将数据存储在数据库中。基于美国环境保护局环境计划替代品评估危害评估标准的评分标准用于确定每个评分记录的序数危害分数（即低、中、高或非常高）。评估了不同的方法，以将来自多个来源的数据整合为每种化学品每个危害终点的一个分数。本研究中开发的化学危害评估（CHA）数据库目前包含超过85000种化学品的990000多条评分记录。CHA数据库及其开发中使用的方法可能有助于多项化学信息学、公共卫生和环境活动。
