QSPRs for the prediction of photodegradation half-life of PCBs in n-hexane

Abstract

By partial least squares (PLS) regression analysis, a quantitative structure-property relationship (QSPR) model was developed for photodegradation half-life (t _1/2) of polychlorinated biphenyls (PCBs) in n-hexane solution under UV irradiation. Quantum chemical descriptors computed by PM3 Hamiltonian were used as predictor variables. The cross-validated value for the optimal QSPR model was 0.589, indicating good predictive capability for log t _1/2 values of PCBs in n-hexane. The QSPR results show that standard heat of formation (ΔH _f), total energy (TE), and molecular weight (M_w ) have dominant effect on t _1/2 values of PCBs in n-hexane. Increasing ΔH _f and TE values or decreasing M_w values of the PCBs leads to decrease of log t _1/2 values. In addition, increasing the largest negative atomic charge on a carbon atom and dipole moment of the PCBs leads to decrease of log t _1/2 values.

†Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet resources (Shanghai, China, October 29–November 1 2005).

Keywords:

• Quantitative structure-property relationship
• Photodegradation
• Partial least squares
• Polychlorinated biphenyls
• Quantum chemical descriptors

Acknowledgements

The research was supported by the National Basic Research Program of P.R. China (973 Project, 2003CB415204) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.

Notes

†Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet resources (Shanghai, China, October 29–November 1 2005).