Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries

In this study, by the use of partial least squares (PLS) method and 26 quan tum chemical descriptors computed by PM3 Hamiltonian, a quantitative struct ure-property relationship (QSPR) model was developed for reductive dehaloge nation rate constants of 13 halogenated aliphatic compounds in sediment slu rry under anaerobic conditions. The model can be used to explain the dehalo genation mechanism. Halogenated aliphatic compounds with great energy of th e lowest unoccupied molecular orbital (E-lumo), total energy (TE), electron ic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) an d the most positive net atomic charges on an atom of the molecule (q(+)) va lues tend to be reductively dehalogenated slow, whereas halogenated aliphat ic compounds with high values of molecular weight (Mw), average molecular p olarizability (a) and core-core repulsion energy (CCR) values tend to be re ductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd .