산업단지 인근 휘발성유기화합물의 분해산물 예측 및 잠재적 독성 예측을 통한 위해성 사전 탐색 = Preliminary Risk Assessment of Volatile Organic Compounds Near Industrial Complexes via Prediction of Degradation Products and Potential Toxicity

다국어 초록 (Multilingual Abstract)

Industrial emissions of volatile organic compounds (VOCs) are a significant environmental concern. Once released, VOCs undergo photochemical and oxidative reactions, generating secondary degradation products with structural and toxicological characteristics that differ from those of the parent compounds. However, understanding of the formation mechanisms and environmental behavior of these degradation products remain limited and current regulations primarily focus on VOC emission reduction rather than on the management of their transformation products. This study proposes an integrated analytical framework to predict and evaluate the potential hazards associated with VOC degradation products emitted from an industrial area. This framework was applied using VOC measurement data collected near an industrial complex in Incheon, South Korea. Two predictive models were applied to simulate atmospheric degradation processes: Zeneth, a rule-based system that identifies major reaction pathways under defined environmental conditions (pH, temperature, radicals, light, and humidity), and Reaction Mechanism Generator (RMG), a mechanistic model that automatically constructs reaction networks based on temperature, pressure, and concentration parameters. Applying both models enabled simultaneous structural prediction and kinetic interpretation, allowing realistic simulation of atmospheric VOC degradation processes. For toxicity assessment, in silico predictive tools such as VEGA QSAR, DEREK NEXUS, and the OECD QSAR Toolbox were used to analyze multiple toxicological endpoints. Some degradation products exhibited potential toxicity, and the prediction results were compared with GHS classifications to verify the reliability of the models. Overall, this integrated approach provides a scientific basis for understanding the degradation and toxicity characteristics of VOCs and can be utilized to identify and prioritize hazardous substances in environmental risk management.