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Journal of the Korean Society for Environmental Analysis 2010;13(1):45-53.
Estimation of Physico-chemical and Eco-toxicological Properties of Pharmaceuticals by QSAR Approach
QSAR(정량적구조활성관계)를 이용한 환경 중 잔류의약품류의 물리화학적 특성 및 독성 예측
김현욱1, 장태수1, 신선경2
1서울시립대학교
2국립환경과학원
Abstract
QSAR(Quantitative Structure Activity Relationship) is a method to estimate physico-chemical properties and eco-toxicity of a man-made chemical through the statistical analysis of the relation between molecular structure and activity of the chemical. It can be advantageous since QSAR gives an idea to researchers how a man-made chemical behaves in the environment where it is discharged without any time-consuming and labor intensive laboratory experiment. In this study, physico-chemical and toxicological properties of 15 pharmaceuticals were estimated by applying QSAR. In general, the predicted properties were reasonable good; some of them were compared with experimental data available in literature. It was concluded that QSAR could be utilized as a tool to initially screen eco-toxicologically harmful pharmaceuticals.
Key Words: PPCPs, QSAR, Physicochemical properties, biological toxicity
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