Classification of environmental pollutants for global mobility potential.
The environmental behaviour of global organic contaminants is known to be controlled by the physico-chemical properties of the compounds themselves. The principal component analysis of some physico-chemical properties, particularly relevant in determining mobility potential (vapour pressure, Henry's law constant, water solubility, K(OW), K(OA) and melting point) allows a multivariate approach to a ranking of organic pollutants according to their intrinsic tendency towards mobility, and the definition of four a priori mobility classes for screening purposes. Quantitative structure-property relationships (QSPRs) were used to predict missing values for octanol/air partition coefficients. Finally, a classification method employing theoretical molecular descriptors was used to assign studied chemicals to four mobility classes. The proposed approach assesses, directly and simply, a pollutant's inherent tendency towards mobility using only knowledge of the pollutant's molecular structure; the approach is particularly useful for a preliminary screening and the prioritisation of organic pollutants of emerging environmental concern.
Gramatica
P
P
Department of Structural and Functional Biology, University of Insubria, Varese, Italy. paola.gramatica@uninsubria.it
Pozzi
S
S
Consonni
V
V
Di Guardo
A
A
D000392:Air Movements; D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000145:classification*; D005544:Forecasting; D008956:Models, Chemical; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014872:Water Movements
D004785:Environmental Pollutants