Correlating environmental partitioning properties of organic compounds: The three solubility approach

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Abstract
It is suggested that in addition to correlating the environmental partitioning characteristics of chemicals as partition coefficients, it is also valuable to correlate them as solubilities or pseudo‐solubilities. These solubilities are essentially convenient, readily understood, and in many cases, measurable expressions of single‐phase activity coefficients. To illustrate this approach, a novel, three solubility, quantitative structure‐property relationships (or QSAR) approach is described for correlating the physico‐chemical parameters in which the solubilities or pseudo‐solubilities of individual chemicals in the liquid or super‐cooled liquid state, both individually and as homologous series, are compiled and correlated as a function of temperature in the three primary media of air, water, and octanol and possibly in other relevant media. These quantities, which are deduced from measured partition coefficients, solubilities, and vapor pressures, comprise a consistent data set that can be used to estimate a variety of environmentally relevant partition coefficients. The approach is demonstrated in detail for the chlorobenzenes and in a preliminary fashion for a variety of persistent and hydrophobic substances. The merits of this approach as a supplement to the conventional use of partition coefficients are discussed.