A framework for assessing the retardation of organic molecules in groundwater: Implications of the species distribution for the sorption-influenced transport

Abstract

The pH-dependent molecule speciation (charge state) in solution strongly influences the transport of ionizable organic compounds in the aquatic environment. Therefore, the sorption behavior is complex and reliable predictions only based on physico-chemical sorbate, sorbent and solution properties are challenging. A short overview of underlying sorption processes causing retardation during the solute transport in aquifers is completed by a description of approaches for estimating respective sorption coefficients/retardation factors and discussed together with their limitations. Based on these initial considerations, a systematic framework is proposed, which allows the assessment of transport properties of organic molecule species by their chemical nature (neutral, acidic, basic, ampholytic). As a result, the transport properties of many (ionizable) organic molecules of interest can be assessed and even first presumptions for the sorption behavior of new and not yet investigated molecules can be derived.

Keywords: Ionization; Organic molecules; Prediction; Retardation; Sorption coefficient; Transport.