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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
Abstract Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life (t 1/2) 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 Q cum 2 value for the optimal QSPR model is 0.966, indicating good prediction capability for lg t 1/2 values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom (Q C − ) and the standard heat of formation (ΔH f) have a dominant effect on t 1/2 values of PCBs. Higher Q C − values or lower ΔH f values of the PCBs leads to higher lg t 1/2 values. In addition, the lg t 1/2 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 t 1/2 values.
Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water
Abstract Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life (t 1/2) 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 Q cum 2 value for the optimal QSPR model is 0.966, indicating good prediction capability for lg t 1/2 values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom (Q C − ) and the standard heat of formation (ΔH f) have a dominant effect on t 1/2 values of PCBs. Higher Q C − values or lower ΔH f values of the PCBs leads to higher lg t 1/2 values. In addition, the lg t 1/2 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 t 1/2 values.
Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water
Bao, Yueping (Autor:in) / Huang, Qiuying (Autor:in) / Wang, Wenlong (Autor:in) / Xu, Jiangjie (Autor:in) / Jiang, Fan (Autor:in) / Feng, Chenghong (Autor:in)
30.05.2011
7 pages
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch
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