title: Modelling the depuration rates of polychlorinated biphenyls in Oncorhynchus mykiss with quantum chemical descriptors.
abstract: 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.
authors.affiliation: State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, People's Republic of China.
authors.forename: L
authors.initials: L
authors.lastname: Wang
authors.forename: X H
authors.initials: XH
authors.lastname: Liu
authors.forename: D
authors.initials: D
authors.lastname: Wu
authors.forename: M Z
authors.initials: MZ
authors.lastname: Xu
authors.forename: T
authors.initials: T
authors.lastname: Sun
authors.forename: B S
authors.initials: BS
authors.lastname: Cui
authors.forename: Z F
authors.initials: ZF
authors.lastname: Yang