전자산업에서 사용하는 화학물질의 독성예측을 위한 QSAR 접근법

• 영문명: QSAR Approach for Toxicity Prediction of Chemicals Used in Electronics Industries
• 발행기관: 한국환경보건학회
• 저자명: 김지영(Jiyoung Kim) 최광민(Kwangmin Choi) 김관식(Kwansick Kim) 김동일(Dongil Kim)
• 간행물 정보: 『1. 한국환경보건학회지』제40권 제2호, 105~113쪽, 전체 9쪽
• 주제분류: 공학 > 환경공학
• 파일형태: PDF
• 발행일자: 2014.04.30

영문 초록

Objectives: It is necessary to apply quantitative structure activity relationship(QSAR) for the various chemicals with insufficient toxicity data that are used in the workplace, based on the precautionary principle. This study aims to find application plan of QSAR software tool for predicting health hazards such as genetic toxicity, and carcinogenicity for some chemicals used in the electronics industries. Methods: Toxicity prediction of 21 chemicals such as 5-aminotetrazole, ethyl lactate, digallium trioxide, etc. used in electronics industries was assessed by Toxicity Prediction by Komputer Assisted Technology(TOPKAT). In order to identify the suitability and reliability of carcinogenicity prediction, 25 chemicals such as 4-aminobiphenyl, ethylene oxide, etc. which are classified as Group 1 carcinogens by the International Agency for Research on Cancer(IARC) were selected. Results: Among 21 chemicals, we obtained prediction results for 5 carcinogens, 8 non-carcinogens and 8 unpredictability chemicals. On the other hand, the carcinogenic potential of 5 carcinogens was found to be low by relevant research testing data and Oncologic TM tool. Seven of the 25 carcinogens(IARC Group 1) were wrongly predicted as non-carcinogens(false negative rate: 36.8%). We confirmed that the prediction error could be improved by combining genetic toxicity information such as mutagenicity. Conclusions: Some compounds, including inorganic chemicals and polymers, were still limited for applying toxicity prediction program. Carcinogenicity prediction may be further improved by conducting cross-validation of various toxicity prediction programs, or application of the theoretical molecular descriptors

목차

I. 서 론

II. 재료 및 방법

III. 결 과

IV. 고 찰

V. 결 론

키워드

Carcinogenicity QSAR TOPKAT Toxicological prediction