| 摘要: |
| 根据国内外研究报道，系统地总结了计算毒理学和化合物环境行为模拟在环境科学领域的研究进展，包括二者的概念、理论、研究方法以及在环境研究中的应用；分析了计算毒理学和化合物环境行为模拟在发展中所面临的挑战，并提出对策；展望了计算毒理学和化合物环境行为模拟在环境研究中的发展前景。 |
| 关键词: 计算毒理学 环境行为模拟 环境污染物 计算化学 逸度模型 |
| DOI： |
| 分类号:R994.6；X501 |
| 基金项目:国家自然科学基金资助项目 （41372358） |
|
| Research Advances in Computational Toxicological Assessment and Environmental Behavior Modeling of Pollutants |
|
TANG Caiming，JIN Jiabin，PENG Xianzhi1,2
|
|
1.State Key Laboratory of Organic Geochemistry，Guangzhou Institute of Geochemistry，Chinese Academy of Sciences，Guangzhou，Guangdong 510640，China;2.University of Chinese Academy of Sciences，Beijing 100049，China
|
| Abstract: |
| In light of published studies，we systematically reviewed the advances of computational toxicology and environmental behavior modeling in environmental research，including their concepts，theories，study methods，and applications. In addition，we analyzed the challenges during the development of computational toxicology and environmental behavior modeling，and proposed corresponding solutions. In the end，the developmental prospect of computational toxicology and environmental behavior modeling was positively anticipated. |
| Key words: Computational toxicology Environmental behavior modeling Environmental pollutants Computational chemistry Fugacity model |
