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- W1972263188 abstract "Persistence in the environment is an important criterion in prioritizing hazardous chemicals and in identifying new persistent organic pollutants (POPs). Degradation half-life in various compartments is among the more commonly used criteria for studying environmental persistence, but the limited availability of experimental data or reliable estimates is a serious problem. Available half-life data for degradation in air, water, sediment, and soil, for a set of 250 organic POP-type chemicals, were combined in a multivariate approach by principal component analysis to obtain a ranking of the studied organic pollutants according to their relative overall half-life. A global half-life index (GHLI) applicable for POP screening purposes is proposed. The reliability of this index was verified in comparison with multimedia model results. This global index was then modeled as a cumulative end-point using a QSAR approach based on few theoretical molecular descriptors, and a simple and robust regression model externally validated for its predictive ability was derived. The application of this model could allow a fast preliminary identification and prioritization of not yet known POPs, just from the knowledge of their molecular structure. This model can be applied a priori also in the chemical design of safer and alternative non-POP compounds." @default.
- W1972263188 created "2016-06-24" @default.
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- W1972263188 date "2007-03-20" @default.
- W1972263188 modified "2023-10-01" @default.
- W1972263188 title "Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure" @default.
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- W1972263188 doi "https://doi.org/10.1021/es061773b" @default.
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