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

By partial least squares (PLS) regression analysis, a quantitative structure-property relationship (QSPR) model was developed for photodegradation half-life (t1/2) 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 t1/2 values of PCBs in n-hexane. The QSPR results show that standard heat of formation (DeltaHf), total energy (TE), and molecular weight (Mw) have dominant effect on t1/2 values of PCBs in n-hexane. Increasing DeltaHf and TE values or decreasing Mw values of the PCBs leads to decrease of log t1/2 values. In addition, increasing the largest negative atomic charge on a carbon atom and dipole moment of the PCBs leads to decrease of log t1/2 values.