Among numerous chemicals used globally, the number of emerging contaminants is increasing. Numerical modeling for contaminant fate and transport in the subsurface is critical to evaluate environmental and health risk. In general, such models require physicochemical properties of contaminants as input values, which can be found in numerous chemical databases (DB). However, there exist lack of information specific to recently emerging contaminants, which requires estimation of physicochemical properties using regression programs. The purpose of the study is to introduce the workflow for identifying physicochemical properties of potential contaminants utilizing numerous chemical DBs, which frequently lists up potential contaminants for estimating chemical behavior. In this review paper, details of several chemical DBs such as KISChem, TOXNET, etc. and regression programs including EPI $Suite^{TM}$, ChemAxon, etc. were summarized and also benefit of using such DBs were explained. Finally, a few examples were introduced to estimate predominant phase, removal ratio, partitioning, and eco-toxicities by searching or regressing physicochemical properties.

Keywords: Physicochemical property;Subsurface contamination;Regression program;Chemical database;Fugacity;