• Identification of Workflow for Potential Contaminants and their Physicochemical Properties
  • Kim, Yoon Ji;Kim, Youn-Tae;Han, Weon Shik;Lee, Seunghak;Choung, Sungwook;
  • Department of Earth System Sciences, Yonsei University;Institute of Natural Sciences, Yonsei University;Department of Earth System Sciences, Yonsei University;Water Cycle Research Center, Korea Institute of Science and Technology (KIST);Korea Basic Science Institute (KBSI);
  • 불특정 오염부지에 대한 잠재적 오염물질 선정 및 물리·화학적 특성 정보화
  • 김윤지;김연태;한원식;이승학;정성욱;
  • 연세대학교 지구시스템과학과;연세대학교 자연과학연구원;연세대학교 지구시스템과학과;한국과학기술연구원 물자원순환연구센터;한국기초과학지원연구원;
Abstract
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;

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