title: Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments.
abstract: 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.
authors.affiliation: Exxon Mobil Biomedical Sciences, Exxon Mobil, Hermeslaan 2, 1831 Machelen, Belgium. mike.comber@exxonmobil.com
authors.forename: Mike H I
authors.initials: MH
authors.lastname: Comber
authors.forename: John D
authors.initials: JD
authors.lastname: Walker
authors.forename: Chris
authors.initials: C
authors.lastname: Watts
authors.forename: Joop
authors.initials: J
authors.lastname: Hermens
mesh_terms: D000818:Animals; D023381:Endpoint Determination; D004777:Environment; D004785:Environmental Pollutants / Q000633:toxicity*; D005060:Europe; D005544:Forecasting; D006801:Humans; D019055:No-Observed-Adverse-Effect Level; D009930:Organic Chemicals / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D014481:United States
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals