Quantitative structure–property relationships (QSPRs) on direct photolysis of PCDDs

Abstract

By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields ( Y) of selected Polychlorinated dibenzo- p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon–oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies ( E lumo and E homo) and heat of formation ( HOF) values leads to increase of log Y values.