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

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

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PDF(120 KB)
Front. Environ. Sci. Eng. ›› 2011, Vol. 5 ›› Issue (4) : 505-511. DOI: 10.1007/s11783-011-0318-2
RESEARCH ARTICLE
RESEARCH ARTICLE

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

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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.

Keywords

photolysis / polychlorinated biphenyls (PCBs) / quantitative structure-property relationships (QSPRs) / quantum chemical descriptors

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Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG. Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water. Front Envir Sci Eng Chin, 2011, 5(4): 505‒511 https://doi.org/10.1007/s11783-011-0318-2

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Acknowledgements

The research was supported by the Open Foundation of the State Key Laboratory of Hydrology-Water Resources and Hydraulic Engineering (No. 2009490511), the special fund of State Key Joint Laboratory of Environment Simulation and Pollution Control (No. 10Y08ESPCN) and the National High Technology Research and Development Program of China (No. 2009AA05Z306).

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2014 Higher Education Press and Springer-Verlag Berlin Heidelberg
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