%A Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG
%T Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water
%0 Journal Article
%D 2011
%J Front. Environ. Sci. Eng.
%J Frontiers of Environmental Science & Engineering
%@ 2095-2201
%R 10.1007/s11783-011-0318-2
%P 505-511
%V 5
%N 4
%U {https://journal.hep.com.cn/fese/EN/10.1007/s11783-011-0318-2
%8 2011-12-05
%X
Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life (t1/2) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated Qcum2 value for the optimal QSPR model is 0.966, indicating good prediction capability for lg t1/2 values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom (QC-) and the standard heat of formation (ΔHf) have a dominant effect on t1/2 values of PCBs. Higher QC- values or lower ΔHf values of the PCBs leads to higher lg t1/2 values. In addition, the lg t1/2 values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg t1/2 values.