Modelling the depuration rates of polychlorinated biphenyls in Oncorhynchus mykiss with quantum chemical descriptors.

Using quantum chemical descriptors and partial least squares regression, a quantitative structure-activity relationship (QSAR) model is developed for the depuration rate constants (log k(d)) of 62 polychlorinated biphenyls (PCBs) in juvenile rainbow trout (Oncorhynchus mykiss). The values of the cross-validated regression coefficient (Qcum(2)) and standard deviation (SD) are 0.655 and 0.05, respectively. The high cross-validated coefficient and low standard deviation indicate that the QSAR model is well predictive. In the QSAR model, the following six descriptors are highly significant: QH(+) (the most positive charge of a hydrogen atom), HOF (standard heat of formation), CCR (core-core repulsion), EE (electronic energy), alpha(2) (squared average molecular polarisability), and S (molecular surface area). The significant descriptors show that the depuration of PCBs in rainbow trout may be mainly attributed to the biota-water partitioning process, and the reactive activity of PCB molecules may play a subordinate role.