Predicting bioavailability change of complex chemical mixtures in contaminated soils using visible and near-infrared spectroscopy and random forest regression

S Cipullo,P Campo-Moreno,A M Mouazen,F Coulon,S Nawar

doi:10.1038/s41598-019-41161-w

S Cipullo, P Campo-Moreno + Show 3 more

Open Access

https://doi.org/10.1038/s41598-019-41161-w

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Journal: Scientific Reports	Publication Date: Mar 14, 2019
Citations: 23	License type: open-access

Affiliation: Cranfield University, Ghent University

Abstract

A number of studies have shown that visible and near infrared spectroscopy (VIS-NIRS) offers a rapid on-site measurement tool for the determination of total contaminant concentration of petroleum hydrocarbons compounds (PHC), heavy metals and metalloids (HM) in soil. However none of them have yet assessed the feasibility of using VIS-NIRS coupled to random forest (RF) regression for determining both the total and bioavailable concentrations of complex chemical mixtures. Results showed that the predictions of the total concentrations of polycyclic aromatic hydrocarbons (PAH), PHC, and alkanes (ALK) were very good, good and fair, and in contrast, the predictions of the bioavailable concentrations of the PAH and PHC were only fair, and poor for ALK. A large number of trace elements, mainly lead (Pb), aluminium (Al), nickel (Ni), chromium (Cr), cadmium (Cd), iron (Fe) and zinc (Zn) were predicted with very good or good accuracy. The prediction results of the total HMs were also better than those of the bioavailable concentrations. Overall, the results demonstrate that VIS-NIR DRS coupled to RF is a promising rapid measurement tool to inform both the distribution and bioavailability of complex chemical mixtures without the need of collecting soil samples and lengthy extraction for further analysis.

Highlights

Predicting bioavailability change of complex chemical mixtures in contaminated soils using visible and near-infrared spectroscopy and random forest regression
The petroleum hydrocarbons compounds (PHC) distribution was dominated by the EC21.35 polycyclic aromatic hydrocarbons (PAH) fraction which represented between 45% and 55% of the total PHC
This study demonstrated that VIS-NIRS can be used as a rapid measurement tool for discriminating and estimating complex chemical mixtures of heavy metals, metalloids and petroleum hydrocarbons in soils

Summary

Introduction

Predicting bioavailability change of complex chemical mixtures in contaminated soils using visible and near-infrared spectroscopy and random forest regression. A number of studies have shown that visible and near infrared spectroscopy (VIS-NIRS) offers a rapid on-site measurement tool for the determination of total contaminant concentration of petroleum hydrocarbons compounds (PHC), heavy metals and metalloids (HM) in soil. None of them have yet assessed the feasibility of using VIS-NIRS coupled to random forest (RF) regression for determining both the total and bioavailable concentrations of complex chemical mixtures. The results demonstrate that VIS-NIR DRS coupled to RF is a promising rapid measurement tool to inform both the distribution and bioavailability of complex chemical mixtures without the need of collecting soil samples and lengthy extraction for further analysis. Several risk-based frameworks for contaminated soils have been published under the auspices of national and international regulatory organizations each reflecting national legislation, a range of expert judgments and socioeconomic issues[10]

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