ABSTRACT

The QSAR approach for organic compounds is well established in contrast to the nascent approach for inorganic chemicals such as metal ions. As a late nineteenthcentury QSAR example, the Meyer-Overton rule related anesthetic potency to its oil-water or oil-air partition coefficient. This theme of relating organic compound bioactivity or accumulation to lipophilicity still dominates much of QSAR literature about nonpolar organic contaminants. There are numerous cases where additional qualities based on other molecular structures or properties of organic compounds are included to develop QSARs for different organic contaminant classes. These qualities are often quantified in metrics of nucleophilicity, electrophilicity, molecular topology, and steric qualities (Newman and Clements 2008). QSARs based on lipophilicity, nucleophilicity, electrophilicity, molecular topology, or steric qualities have been developed for pollution prevention, toxicity screening, risk assessment, and web applications (Walker 2003).