Structure-toxicity relationships for methyl esters of cyanoacetic acids to Tetrahymena pyriformis

摘要

Toxicological properties of new chemicals are often inferred from structure/properties of similar compounds whose hazard is already quantified (McKinney et al. 2000). Cronin and Dearden (1995) reviewed the development of quantitative structure-activity relationships (QSARs) as related to aquatic toxicity. A fundamental tenant of such relationships is that the domain of similar chemicals shares common limiting steps and free energy requirements for the measured hazard. It is further presupposed thatdifferences in rates give these requirements rise to the observed differences in quantitative potency. In relating structure to toxicity, the goal is to generalize from specific cases, develop an understanding of what constitutes the "domain" of like-acting molecules, and what molecular properties determine relative potency.