Guidelines for developing and using quantitative structure-activity relationships

• Published in: Environmental toxicology and chemistry Vol. 22; no. 8; pp. 1653 - 1665
• Main Authors: Walker, John D., Jaworska, Joanna, Comber, Mike H. I., Schultz, T. Wayne, Dearden, John C.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Periodicals, Inc 01-08-2003; SETAC
• Subjects: Animal, plant and microbial ecology; Animals; Applied ecology; Biological and medical sciences; Chemical control; Control; Cost-Benefit Analysis; Ecotoxicology, biological effects of pollution; Environmental Health; Environmental Pollutants - toxicity; Fundamental and applied biological sciences. Psychology; Guidelines; Guidelines as Topic; Humans; Phytopathology. Animal pests. Plant and forest protection; Protozoa. Invertebrates; Quantitative Structure-Activity Relationship; Quantitative structure-activity relationships; Techniques; Toxicity Tests - economics; Toxicity Tests - methods; Pollutant; Structure activity relation; Pollutant behavior; Toxicity; Review; Method; Forecasting; Recommendation; Quantitative structure-activity relationships Guidelines
• ISSN: 0730-7268; 1552-8618
• DOI: 10.1897/01-627

Numerous quantitative structure‐activity relationships (QSARs) have been developed to predict properties, fate, and effects of mostly discrete organic chemicals. As the demand for different types of regulatory testing increases and the cost of experimental testing escalates, there is a need to evaluate the use of QSARs and provide some guidance to avoid their misuse, especially as QSARs are being considered for regulatory purposes. This paper provides some guidelines that will promote the proper development and use of QSARs. While this paper uses examples of QSARs to predict toxicity, the proposed guidelines are applicable to QSARs used to predict physical or chemical properties, environmental fate, ecological effects and health effects.