Abstract

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.

Graphic abstract

摘要

比较化学品危害评估，比较几种化学品的几个终点的危害，可用于多种目的，包括替代品评估和化学品的优先级排序以供进一步评估。开发了一个新框架，用于编译和整合来自公共在线来源的多个人类健康和生态毒性终点的化学危害数据，包括危险化学品清单、全球统一系统危害代码（H代码）或来自政府卫生机构的危害类别、实验定量毒性值，并使用定量构效关系 (QSAR) 模型预测值。QSAR 模型预测是使用 EPA 的毒性估计软件工具获得的。Java编程用于下载危险数据，将来自每个来源的数据转换成一致的分数记录格式，并将数据存储在数据库中。评分标准基于 EPA 的环境计划替代方案设计危害评估标准，用于确定每个评分记录的顺序危害评分（即低、中、高或极高）。评估了不同的方法，将来自多个来源的数据整合为每种化学品的每个危险终点的一个分数。本研究开发的化学品危害评估（CHA）数据库目前包含超过 85,000 种化学品的超过 990,000 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种化学信息学、公共卫生和环境活动。

图文摘要