塔夫特方程
生物浓缩
分配系数
自由能关系
公制(单位)
人工神经网络
生物系统
数量结构-活动关系
化学
生物累积
人工智能
机器学习
计算机科学
环境化学
色谱法
工程类
有机化学
动力学
运营管理
物理
反应速率常数
生物
量子力学
取代基
作者
Kai Zhang,Huichun Zhang
标识
DOI:10.1021/acs.est.1c05398
摘要
Solute descriptors have been widely used to model chemical transfer processes through poly-parameter linear free energy relationships (pp-LFERs); however, there are still substantial difficulties in obtaining these descriptors accurately and quickly for new organic chemicals. In this research, models (PaDEL-DNN) that require only SMILES of chemicals were built to satisfactorily estimate pp-LFER descriptors using deep neural networks (DNN) and the PaDEL chemical representation. The PaDEL-DNN-estimated pp-LFER descriptors demonstrated good performance in modeling storage-lipid/water partitioning coefficient (log Kstorage-lipid/water), bioconcentration factor (BCF), aqueous solubility (ESOL), and hydration free energy (freesolve). Then, assuming that the accuracy in the estimated values of widely available properties, e.g., logP (octanol-water partition coefficient), can calibrate estimates for less available but related properties, we proposed logP as a surrogate metric for evaluating the overall accuracy of the estimated pp-LFER descriptors. When using the pp-LFER descriptors to model log Kstorage-lipid/water, BCF, ESOL, and freesolve, we achieved around 0.1 log unit lower errors for chemicals whose estimated pp-LFER descriptors were deemed "accurate" by the surrogate metric. The interpretation of the PaDEL-DNN models revealed that, for a given test chemical, having several (around 5) "similar" chemicals in the training data set was crucial for accurate estimation while the remaining less similar training chemicals provided reasonable baseline estimates. Lastly, pp-LFER descriptors for over 2800 persistent, bioaccumulative, and toxic chemicals were reasonably estimated by combining PaDEL-DNN with the surrogate metric. Overall, the PaDEL-DNN/surrogate metric and newly estimated descriptors will greatly benefit chemical transfer modeling.
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