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

作者：Wang L; Liu X H^*; Wu D; Xu M Z; Sun T; Cui B S; Yang Z F

来源：SAR and QSAR in Environmental Research, 2009, 20(1-2): 91-101.

DOI：10.1080/10629360902726031

• polychlorinated biphenyls (PCBs)
• depuration
• quantitative structure-activity relationship (QSAR)
• quantum chemical descriptors
• partial least squares (PLS)

Using quantum chemical descriptors and partial least squares regression, a quantitative structure-activity relationship (QSAR) model is developed for the depuration rate constants (log kd) of 62 polychlorinated biphenyls (PCBs) in juvenile rainbow trout (Oncorhynchus mykiss). The values of the cross-validated regression coefficient ([image omitted]) 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: [image omitted] (the most positive charge of a hydrogen atom), HOF (standard heat of formation), CCR (core-core repulsion), EE (electronic energy), 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.

• 出版日期2009
• 单位北京师范大学