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2011年 第5卷 第4期

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《环境科学与工程前沿（英文）》 >> 2011年 第5卷 第4期 doi: 10.1007/s11783-011-0318-2

Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water

1. State Key Joint Laboratory of Environment Simulation and Pollution Control, School of Environment, Beijing Normal University, Beijing 100875, China; 2. Department of Chemical Engineering, Henan Polytechnic Institute, Nanyang 473009, China

发布日期： 2011-12-05
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Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) 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 value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg 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 values.

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