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Predicting crop root concentration factors of organic contaminants with machine learning models

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Publication details

JournalJournal of hazardous materials
DateAccepted/In press - 3 Oct 2021
DateE-pub ahead of print (current) - 5 Oct 2021
DatePublished - 15 Feb 2022
Volume424
Number of pages9
Early online date5/10/21
Original languageEnglish

Abstract

Accurate prediction of uptake and accumulation of organic contaminants by crops from soils is essential to assessing human exposure via the food chain. However, traditional empirical or mechanistic models frequently show variable performance due to complex interactions among contaminants, soils, and plants. Thus, in this study different machine learning algorithms were compared and applied to predict root concentration factors (RCFs) based on a dataset comprising 57 chemicals and 11 crops, followed by comparison with a traditional linear regression model as the benchmark. The RCF patterns and predictions were investigated by unsupervised t-distributed stochastic neighbor embedding and four supervised machine learning models including Random Forest, Gradient Boosting Regression Tree, Fully Connected Neural Network, and Supporting Vector Regression based on 15 property descriptors. The Fully Connected Neural Network demonstrated superior prediction performance for RCFs (R2 = 0.79, mean absolute error [MAE] = 0.22) over other machine learning models (R2 = 0.68–0.76, MAE = 0.23–0.26). All four machine learning models performed better than the traditional linear regression model (R2 = 0.62, MAE = 0.29). Four key property descriptors were identified in predicting RCFs. Specifically, increasing root lipid content and decreasing soil organic matter content increased RCFs, while increasing excess molar refractivity and molecular volume of contaminants decreased RCFs. These results show that machine learning models can improve prediction accuracy by learning nonlinear relationships between RCFs and properties of contaminants, soils, and plants.

Bibliographical note

Funding Information:
The work was supported by the National Key Research and Development Program of China , China ( 2019YFC1604503 and 2016YFD0800403 ).

© 2021 Elsevier B.V. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.

    Research areas

  • Machine learning, Model interpretability, Organic contaminant, Plant uptake, Root concentration Factor

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