QSAR approach to POPs screening for atmospheric persistence

Abstract

The environmental behaviour of a persistent organic pollutant (POP) is mainly controlled by its persistence, its tendency to undergo long-range transport (LRT) and its physicochemical properties. Atmospheric half-life is one of the criteria commonly used to study air persistence and LRT potential. For the 12 UNEP POPs and another 48 possible POPs, the mean and maximum half-life estimations for degradation in air are modelled using different molecular structure descriptors (atom and fragment counts, topological and WHIM descriptors), selected by Genetic Algorithm, in QSAR regression models. Both values are modelled to obtain an average estimate and a precautionary value for ranking and screening purposes. The models, validated for their predictivity, could be applied to predict unavailable data. Principal component analysis (PCA) was then used to explore the half-life data in addition to the physicochemical properties that are most relevant to atmospheric mobility; the aim has been to screen and rank POPs with regard to their tendency towards atmospheric persistence and mobility, and to obtain a persistence index in air and an LRT index. These indexes were also modelled by molecular descriptors, thus allowing a preliminary screening of new compounds.