QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification

摘要

Ozonation is an oxidation process for the removal of organic micropollutants (OMPs) from water and the chemical reaction is governed by second-order kinetics. An advanced oxidation process (AOP), wherein the hydroxyl radicals (OH radicals) are generated, is more effective in removing a wider range of OMPs from water than direct ozonation. Second-order rate constants (k_(OH) and k_(O3) are good indices to estimate the oxidation efficiency, where higher rate constants indicate more rapid oxidation. In this study, quantitative structure activity relationships (QSAR) models for O_3 and AOP processes were developed, and rate constants, k_(OH) and (k_(O3), were predicted based on target compound properties. The (k_(O3) and (k_(OH) values ranged from 5 * 10 ~(-4)to 10~s M~(-1)s~(-1) and 0.04 to 18 * (10~9) M~(-1) s~(-1) respectively. Several molecular descriptors which potentially influence O_3 and OH radical oxidation were identified and studied. The QSAR-defining descriptors were double bond equivalence (DBE), ionisation potential (IP), electron-affinity (EA) and weakly-polar component of solvent accessible surface area (WPSA), and the chemical and statistical significance of these descriptors was discussed. Multiple linear regression was used to build the QSAR models, resulting in high goodness-of-fit, r~2 (>0.75). The models were validated by internal and external validation along with residual plots.