Assessing comparable bioconcentration potentials for nanoparticles in aquatic organisms via combined utilization of machine learning and toxicokinetic models

作     者：Shipeng Dong Zihao Wu Mingjie Wang Xiaoyan Sun Liang Mao 

作者机构：State Key Laboratory of Pollution Control and Resource ReuseSchool of the EnvironmentNanjing UniversityNanjingChina Nanjing Qixia District HospitalNanjingChina 

出 版 物：《SmartMat》 (智能材料（英文）)

年 卷 期：2023年第4卷第3期

页      面：70-83页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：National Natural Science Foundation of China,Grant/Award Numbers:22125602,22206087,U2067215 National Key R&D Program of China,Grant/Award Number:2020YFC1806703 Fundamental Research Funds for the Central Universities,Grant/Award Number:XJ20222005501 

主　　题：aquatic organism BCF bioaccumulation machine learning nanoparticles toxicokinetic models 

摘      要：The toxicokinetic(TK)model‐derived kinetic bioconcentration factor(BCFk)provides a quantitatively comparable index to estimate the bioaccumulation potential of nanoparticles(NPs)that barely reach thermodynamic equilibrium in aquatic organisms,but experimental data are limited for various *** the present study,a machine learning model was applied to offer reliable in silico predictions for the dynamic body burden of diverse NPs to derive corresponding parameters for the TK *** developed eXtreme Gradient Boosting‐derived TK(XGB‐TK)model was applied to predict BCFk results for a broad range of metallic or carbonaceous NPs,with an appreciable prediction R2 of *** BCFk values were predicted based on a random combination of selected variable features,revealing that their bioaccumulation potential showed an overall negative correlation with NP density or organism *** applying importance analysis and partial dependence plots,NP density and organism size were revealed to be the top essential features that impact the bioaccumulation *** conjunctively used XGB‐TK model enabled a prior comparison for diverse NPs and straightforward derivation on the dependency of features,which could also guide the bioaccumulation mechanism exploration and experimental condition formulation.