Risk substance identification of asphalt VOCs integrating machine learning and network pharmacology

IF 7.3 1区 工程技术 Q1 ENVIRONMENTAL STUDIES
Lei Ge , Jue Li , Ziyang Lin , Xinqiang Zhang , Yongsheng Yao , Gang Cheng , Yifa Jiang
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引用次数: 0

Abstract

Asphalt releases volatile organic compounds (VOCs) during paving processes, posing risks to workers and the environment. The complex composition of asphalt and the evolving of VOCs present challenges in accurately assessing their potential environmental and health impacts using traditional experimental approaches. This study aimed to develop a robust computational framework integrating machine learning and network pharmacology to predict the risks from the asphalt VOCs. The results show that the MACCS+XGBoost model achieved the highest predictive performance, with an accuracy of 0.85, balanced accuracy of 0.84, sensitivity of 0.83, specificity of 0.84, and F1-score of 0.84 in the external validation. The network pharmacology analysis revealed that the identified VOCs with reproductive toxicity potential may disrupt key processes such as spermatogenesis, ovarian function, and hormonal regulation, providing mechanistic insights into their potential impacts. This advancement supports a proactive approach to environmental protection and fosters the transition towards a more sustainable, low-carbon transportation.

结合机器学习和网络药理学识别沥青挥发性有机化合物的风险物质
沥青在铺设过程中会释放出挥发性有机化合物 (VOC),给工人和环境带来风险。沥青成分复杂,挥发性有机化合物不断演变,这给使用传统实验方法准确评估其对环境和健康的潜在影响带来了挑战。本研究旨在开发一个强大的计算框架,将机器学习与网络药理学相结合,以预测沥青挥发性有机化合物的风险。结果表明,MACCS+XGBoost 模型的预测性能最高,外部验证的准确率为 0.85,平衡准确率为 0.84,灵敏度为 0.83,特异性为 0.84,F1-score 为 0.84。网络药理学分析表明,已确定的具有生殖毒性潜力的挥发性有机化合物可能会破坏精子发生、卵巢功能和激素调节等关键过程,从而为了解其潜在影响提供了机理依据。这一进展支持了积极的环境保护方法,并促进了向更可持续的低碳交通的过渡。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
14.40
自引率
9.20%
发文量
314
审稿时长
39 days
期刊介绍: Transportation Research Part D: Transport and Environment focuses on original research exploring the environmental impacts of transportation, policy responses to these impacts, and their implications for transportation system design, planning, and management. The journal comprehensively covers the interaction between transportation and the environment, ranging from local effects on specific geographical areas to global implications such as natural resource depletion and atmospheric pollution. We welcome research papers across all transportation modes, including maritime, air, and land transportation, assessing their environmental impacts broadly. Papers addressing both mobile aspects and transportation infrastructure are considered. The journal prioritizes empirical findings and policy responses of regulatory, planning, technical, or fiscal nature. Articles are policy-driven, accessible, and applicable to readers from diverse disciplines, emphasizing relevance and practicality. We encourage interdisciplinary submissions and welcome contributions from economically developing and advanced countries alike, reflecting our international orientation.
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