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Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water |
Yueping BAO1, Qiuying HUANG2, Wenlong WANG1, Jiangjie XU1, Fan JIANG1, Chenghong FENG1() |
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 |
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Abstract 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.
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Keywords
photolysis
polychlorinated biphenyls (PCBs)
quantitative structure-property relationships (QSPRs)
quantum chemical descriptors
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Corresponding Author(s):
FENG Chenghong,Email:fengchenghong@hotmail.com
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Issue Date: 05 December 2011
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