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 (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 Q(cum)(2) 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 (Delta Hf), total energy (TE), and molecular weight (M-w) have dominant effect on t(1/2) values of PCBs in n-hexane. Increasing Delta Hf and TE values or decreasing Mw 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.
photodegradation partial least squares quantitative structure-property relationship polychlorinated biphenyls quantum chemical descriptors