engleski

Sorption and quantitative structure-activity relationship (QSAR)

The sorption of pesticides to soils or sediments is the major factor determining their mobility, transport and bioavailability in terrestrial and aquatic environments. The organic matter is the primary sorption domain in soils or sediments and sorption is considered to be primarily a partitioning process between soil organic matter and the surrounding water. The soil sorption coefficients normalized to the sorbent organic carbon content (Koc) are currently used as a quantitative measure of sorption of chemicals by soil/sediment from aqueous solution. Today, many quantitative structure–activity relationship (QSAR) models based on various physical or chemical properties and structural descriptors have been developed and are used to estimate the Koc values of organic chemicals. The main objective of this chapter is to overview and evaluate the recent developments in (i) log Koc vs. log Kow models, (ii) poly-parameter linear free energy relationship (pp-LFER) models, (iii) models for ionized chemicals and (iv) other major modeling advances. Each QSAR modeling area is critically analyzed and advantages and/or limitations of different modeling approaches are given. In addition, recommendations are given on the application and reliability of individual QSAR models for estimating soil sorption coefficients of organic chemicals.

organic chemicals in soil ; soil sorption ; QSAR modelling ; PP-LFER models ; ionized chemicals ; sparc calculator ; cosmo approaches ; chemical risk assessment

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