ABSTRACT
The concept of Quantitative Structure-Activity Relationship (QSAR) analysis is to mathematically quantify the correlations between reactivity and molecular descriptors using chemical intuition and experience. Once a correlation between structure and activity is found, any number of compounds, including those not yet synthesized, can be readily assessed using a computer to determine the treatability of a given organic compound. Treatability of organic pollutants by a specific Advanced Oxidation Process (AOP) is usually carried out through laboratory studies; however, the combination of dozens of AOPs and thousands of toxic organic pollutants makes it impossible to evaluate the treatability of each pollutant by each AOP. In addition, experimental studies are usually very costly and time consuming. Fortunately, a class of organic pollutants reacts similarly to a given AOP because similar changes in structure produce similar changes in reactivity according to the QSAR theory; therefore, QSAR analysis can be used as an important tool to assess the treatability of a variety of organic pollutants by an AOP.
