Comber Mike H I, Walker John D, Watts Chris, Hermens Joop
Exxon Mobil Biomedical Sciences, Exxon Mobil, Hermeslaan 2, 1831 Machelen, Belgium.
Environ Toxicol Chem. 2003 Aug;22(8):1822-8. doi: 10.1897/01-261.
The use of quantitative structure-activity relationships (QSARs) for deriving the predicted no-effect concentration of discrete organic chemicals for the purposes of conducting a regulatory risk assessment in Europe and the United States is described. In the United States, under the Toxic Substances Control Act (TSCA), the TSCA Interagency Testing Committee and the U.S. Environmental Protection Agency (U.S. EPA) use SARs to estimate the hazards of existing and new chemicals. Within the Existing Substances Regulation in Europe, QSARs may be used for data evaluation, test strategy indications, and the identification and filling of data gaps. To illustrate where and when QSARs may be useful and when their use is more problematic, an example, methyl tertiary-butyl ether (MTBE), is given and the predicted and experimental data are compared. Improvements needed for new QSARs and tools for developing and using QSARs are discussed.
描述了利用定量构效关系（QSARs）推导离散有机化学品的预测无效应浓度，以用于在美国和欧洲进行监管风险评估。在美国，根据《有毒物质控制法》（TSCA），TSCA跨部门测试委员会和美国环境保护局（U.S. EPA）使用构效关系来估计现有化学品和新化学品的危害。在欧洲的《现有物质法规》范围内，QSARs可用于数据评估、测试策略指示以及数据缺口的识别和填补。为说明QSARs在何处以及何时可能有用，以及何时使用它们更具问题，给出了一个例子，即甲基叔丁基醚（MTBE），并比较了预测数据和实验数据。讨论了新QSARs所需的改进以及开发和使用QSARs的工具。
