Prediction and analysis of acute fish toxicity of pesticides to the rainbow trout using 2D-QSAR

Song, In-Sik; Cha, Ji-Young; Lee, Sung-Kwang

doi:10.5806/ast.2011.24.6.544

Cited by 4 publications

(1 citation statement)

References 13 publications

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“…4) 현재 QSAR, Read-across 및 Categorization은 화학물 질 관리를 위해 가장 보편적으로 사용되고 있다. 2,[5][6][7][8][9][10][11][12] QSAR은 물질의 구조와 생리활성간의 정량적 상관 관계를 나타내는 방법으로서, 유사한 화합물은 서로 유사한 물성 또는 독성을 갖는다는 전제하에 해당 화학물질의 범주를 이해하고 가장 투명하고 적절한 분자표현자(molecular descriptor)와 관찰점(endpoint) 을 이용하여 활성인 물질과 비활성인 물질을 가려내 기 위해 사용되고 있는 모델이다. 여기서 말하는 분 자표현자는 분자를 설명하는 인자로서 분자량, 수용 해도, 옥탄올-물 분배계수와 같은 물리화학적 성질 뿐 아니라, 2차원 또는 3차원적인 구조적 인자, 전 기적, 자기적인 특성, 양자학적인 인자, 열역학적 인 자 등의 화학물질의 특정 구조와 상호 연관관계를 나타내는 수치로써 화학물질의 구조적인 특징을 나 타낸다고 볼 수 있다.…”

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Prediction of Human Health and Ecotoxicity of Chemical Substances Using the OECD QSAR Application Toolbox

김정곤¹,

서정관²,

김탁수³

et al. 2013

Korean Journal of Environmental Health Sciences

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Objectives: The OECD QSAR Application Toolbox was developed by the Organisation for Economic Cooperation and Development (OECD) to facilitate the practical use of QSAR approaches in regulatory contexts as well as to reduce the need for additional animal testing. In this study, human health and the ecotoxicity of chemicals were predicted by applying the OECD QSAR Application Toolbox and the results were compared with experimental data in order to evaluate the applicability of this program. Methods: Read-across, trend analysis, and QSAR of OECD QSAR Application Toolbox were used for the prediction of toxicity. Results: The toxicity prediction was conducted on 6,354 chemicals for which toxicity data have been produced on the six endpoints of skin sensitization, skin irritation, eye irritation, mutagenicity, and acute toxicities of fish and Daphnia. From the total of 6,354, we obtained prediction results for 1,621 chemicals (25.5%). Conclusions: The predicted properties of mutagenicity, skin sensitization, and acute aquatic toxicities were reasonably good when compared with experimental data, but other endpoints were not due to the limitation of applicable chemical groups.

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