Journal of Environmental Health Sciences (한국환경보건학회지)

Korean Society of Environmental Health (한국환경보건학회)
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Applicability of QSAR Models for Acute Aquatic Toxicity under the Act on Registration, Evaluation, etc. of Chemicals in the Republic of Korea

화평법에 따른 급성 수생독성 예측을 위한 QSAR 모델의 활용 가능성 연구

  • Kang, Dongjin (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Jang, Seok-Won (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Lee, Si-Won (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Lee, Jae-Hyun (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Lee, Sang Hee (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Kim, Pilje (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Chung, Hyen-Mi (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research) ;
  • Seong, Chang-Ho (Chemicals Registration & Evaluation Team, Risk Assessment Division, Environmental Health Research Department, National Institute of Environmental Research)
  • 강동진 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 장석원 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 이시원 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 이재현 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 이상희 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 김필제 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 정현미 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀) ;
  • 성창호 (국립환경과학원 환경건강연구부 위해성평가연구과 화학물질등록평가팀)
  • Received : 2022.05.20
  • Accepted : 2022.06.08
  • Published : 2022.06.30
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Abstract

Background: A quantitative structure-activity relationship (QSAR) model was adopted in the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH, EU) regulations as well as the Act on Registration, Evaluation, etc. of Chemicals (AREC, Republic of Korea). It has been previously used in the registration of chemicals. Objectives: In this study, we investigated the correlation between the predicted data provided by three prediction programs using a QSAR model and actual experimental results (acute fish, daphnia magna toxicity). Through this approach, we aimed to effectively conjecture on the performance and determine the most applicable programs when designating toxic substances through the AREC. Methods: Chemicals that had been registered and evaluated in the Toxic Chemicals Control Act (TCCA, Republic of Korea) were selected for this study. Two prediction programs developed and operated by the U.S. EPA - the Ecological Structure-Activity Relationship (ECOSAR) and Toxicity Estimation Software Tool (T.E.S.T.) models - were utilized along with the TOPKAT (Toxicity Prediction by Komputer Assisted Technology) commercial program. The applicability of these three programs was evaluated according to three parameters: accuracy, sensitivity, and specificity. Results: The prediction analysis on fish and daphnia magna in the three programs showed that the TOPKAT program had better sensitivity than the others. Conclusions: Although the predictive performance of the TOPKAT program when using a single predictive program was found to perform well in toxic substance designation, using a single program involves many restrictions. It is necessary to validate the reliability of predictions by utilizing multiple methods when applying the prediction program to the regulation of chemicals.

Keywords

Acknowledgement

본 논문은 환경부의 재원으로 국립환경과학원의 지원을 받아 수행하였습니다(NIER-2019-01-01-012).

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