Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus

Quantitative structure-activity relationship (QSAR) models for fungal laccase-catalyzed degradation of different hydroxylated polychlorinated biphenyls (OH-PCBs) were developed using some fundamental quantum chemical descriptors. The cross-validated Q(cum)(2) values for the two optimal QSAR models are as high as 0.958 and 0.961 for laccases from Trametes versicolor and Pleurotus ostreatus, respectively, indicating good predictive abilities for laccase-catalyzed degradation of OH-PCBs. Results from this study show that increasing heat of formation (Delta H (f)) and frontier molecular orbital energy (i.e. E-LUMO + E-HOMO) values or decreasing frontier molecular orbital energy (i.e. EHOMO-1) and core-core repulsion energy (CCR) values leads to the increase of OH-PCB degradation rates by laccases.