机械和数据驱动的观点,植物吸收有机污染物
Chunya Wu1, Yuzhen Liang1, Shan Jiang1
1School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People's Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, South China University of Technology, Guangzhou, Guangdong 510006, People's Republic of China.
The Science of the total environment
|April 17, 2024
概括
这项研究开发了植物吸收有机污染物的预测模型,使用植物皮质-水分区系数 (Kcw). 最好的模型,GBRT-ppLFER,准确预测吸收,并确定影响植物污染物吸收的关键因素.
科学领域:
- 环境化学环境化学
- 计算化学计算化学
- 植物科学 植物科学
背景情况:
- 预测植物吸收有机污染物对于环境风险评估和植物修复至关重要.
- 植物皮质 - 水分系数 (Kcw) 是污染物吸收的关键指标.
- 为148种化合物编制了371个Kcw值的扩展数据集.
研究的目的:
- 开发和比较用于预测植物吸收有机污染物的模型.
- 确定影响植物吸收的分子描述剂和物理化学性质.
- 为环境风险评估和植物修复策略提供工具.
主要方法:
- 使用量子/计算化学软件计算的分子描述器.
- 开发了三个预测模型:机制驱动 (pp-LFER),数据驱动 (机器学习) 和集成 (GBRT-ppLFER).
- 使用Shapley添加式解释和部分依赖性分析来解释模型.
主要成果:
- 集成的GBRT-ppLFER模型显示出优异的预测性能 (RMSEtrain=0.133,RMSEtest=0.301).
- 影响植物吸收的关键因素包括pp-LFER参数,ESPI,FwRadicalmax,ExtFP607和RDF70s.
- 预测的Kcw值在各种条件下准确估计了植物水分区系数和生物度因子 (RMSE=0.497).
结论:
- GBRT-ppLFER模型提供了一个可靠和可解释的工具,用于预测植物吸收有机污染物.
- 了解分子描述物的相互作用对于准确的吸收预测至关重要.
- 这项研究增强了环境风险评估和植物修复规划的工具.
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