Nanoplastics in the soil environment: Analytical methods, occurrence, fate and ecological implications

Pérez-Reverón, Raquel; Álvarez-Méndez, Sergio J.; González‐Sálamo, Javier; Socas-Hernández, Cristina; Díaz-Peña, Francisco Javier; Hernández-Sánchez, Cintia; Hernández-Borges, Javier

doi:10.1016/j.envpol.2022.120788

Cited by 28 publications

(4 citation statements)

References 157 publications

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“…The presence of chemical contaminants and physical soil degradation potentially endangers these soil functions 3 . Examples of contaminants include persistent organic pollutants (POPs) 4 , micro-and nanoplastics 5,6 , heavy metals 7 , and antibiotics 8 , among others. Ongoing research is being conducted to determine the influence of these various compounds on the soil.…”

Section: Introductionmentioning

confidence: 99%

A Martini-based coarse-grained soil organic matter model derived from atomistic simulations

Dettmann,

Kuehn,

Ahmed

2024

Preprint

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The significance of soil organic matter (SOM) in environmental contexts, particularly its role in pollutant adsorption, has prompted increased utilization of molecular simulations to understand microscopic interactions. This study introduces a coarse-grained SOM model, parametrized within the framework of the versatile Martini 3 force field. Utilizing systems generated by the Vienna Soil Organic Matter Modeler 2, which constructs humic substance systems from a fragment database, we employed Swarm-CG to parametrize the fragments and subsequently assembled them into macromolecules. Direct Boltzmann Inversion (DBI) facilitated the determination of bonded parameters between fragments. The parametrization yielded favorable agreement in the radius of gyration and solvent-accessible surface area. Transfer free energies exhibited a strong correlation with hexadecane-water and chloroformwater values, albeit deviations were noted for octanol-water values. Comparing densities of modeled Leonardite Humic Acid (LHA) systems at coarse-grained and atomistic levels revealed promising agreement, particularly at higher water concentrations. The DBI approach effectively reproduced average values of bonded interactions between fragments. Radial distribution functions between carboxylate groups and calcium ions partially concurred, yet limitations arose in reproducing certain peaks due to fixed bead sizes. Detailed analysis of atomistic systems elucidated different configurations between groups, further explaining discrepancies. The present contribution provides a comprehensive insight into the properties, strengths, and weaknesses of the coarse-grained SOM model, serving as a foundation for future investigations encompassing pollutant interactions and varied SOM compositions.

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Section: Introductionmentioning

confidence: 99%

A Martini-based coarse-grained soil organic matter model derived from atomistic simulations

Dettmann,

Kuehn,

Ahmed

2024

Preprint

View full text Add to dashboard Cite

show abstract

“…The presence of chemical contaminants and physical soil degradation potentially endangers these soil functions . Examples of contaminants include persistent organic pollutants, micro- and nanoplastics, , heavy metals, and antibiotics, among others. Ongoing research is being conducted to determine the influence of these various compounds on the soil.…”

Section: Introductionmentioning

confidence: 99%

Martini-Based Coarse-Grained Soil Organic Matter Model Derived from Atomistic Simulations

Dettmann,

Kühn,

Ahmed

2024

J. Chem. Theory Comput.

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The significance of soil organic matter (SOM) in environmental contexts, particularly its role in pollutant adsorption, has prompted an increased utilization of molecular simulations to understand microscopic interactions. This study introduces a coarse-grained SOM model, parametrized within the framework of the versatile Martini 3 force field. Utilizing models generated by the Vienna Soil Organic Matter Modeler 2, which constructs humic substance systems from a fragment database, we employed Swarm-CG to parametrize the fragments and subsequently assembled them into macromolecules. Direct Boltzmann inversion (DBI) facilitated the determination of bonded parameters between fragments. The parametrization yielded favorable agreement in the radius of gyration and solvent-accessible surface area. Transfer free energies exhibited a strong correlation with hexadecane−water and chloroform−water values, albeit deviations were noted for octanol−water values. Comparing densities of modeled Leonardite humic acid systems at coarse-grained and atomistic levels revealed promising agreement, particularly at higher water concentrations. The DBI approach effectively reproduced average values of bonded interactions between fragments. Radial distribution functions between carboxylate groups and calcium ions showed partial agreement, however, reproducing certain peaks was challenging due to fixed bead sizes. Detailed analysis of atomistic systems revealed different configurations between the groups, explaining discrepancies. The present contribution provides a comprehensive insight into the properties, strengths, and weaknesses of the coarse-grained SOM model, serving as a foundation for future investigations encompassing pollutant interactions and varied SOM compositions.

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“…In fact, data can hardly be compared due to different soil sampling, different sample preparation and analysis methods. Most studies focus on larger MP particles (>1 mm) using microscopic techniques in combination with intense sieving of the soil sample, while detection of smaller fractions, which are more abundant in soil, requires micro‐Fourier‐transform infrared (μFTIR) (down to 20 μm size) or Raman spectroscopy (down to 1 μm) or (for nanoplastic particles) X‐ray photoelectron spectroscopy or pyrolysis coupled with gas chromatography–mass spectrometry (Pyr‐GC–MS) or thermal extraction desorption‐GC /MS (TED‐GC/MS) (Huerta Lwanga et al, 2022; Ivleva, 2021; Li et al, 2020; Pérez‐Reverón et al, 2022, 2023; Wang et al, 2023). Thermoanalytical methods appear to be most promising not only for the detection of nanoplastics, but also for the detection of microbioplastics, for which, in contrast to conventional MPs, appropriate detection methods are lacking completely (Fojt et al, 2020) and which are generally much less studied.…”

Section: Introductionmentioning

confidence: 99%

NETmicroplastic in agricultural soil and its impact on soil properties

Preininger,

Hackl,

Stagl

2024

European J Soil Science

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Implementing “soil health” means sustainable management of agricultural soils, avoiding toxicities, and sensible use of resources to minimize waste. In this context, the use of plastic in agriculture in form of plastic products, the application of polymers and additives in fertilizers, and plastic input through littering and tyre wear demands our special attention. Uncertainty and open questions relating to effects of plastic and its degradation products such as microplastic (MP) on the soil environment, the soil biota, and human health partly result from the lack of robust and standardized detection and measurement methods. Also, environmental, economic, and societal problems around MPs in soil cannot be adequately addressed due to lack of coordination among the various relevant players and initiatives in research and policy. NETmicroplastic (www.net-microplastic.eu) responds to the need of connecting among a fragmented research & innovation and policy landscape by creating a community‐supported environment. The network fosters provision of solid data for science‐based impact assessment of MP in soil together with much‐needed technological innovations, including biodegradable alternatives to conventional plastic. Here, we reflect upon a number of action fields that are key to the NETmicroplastic initiative from small to large‐scale perspectives. In addition, we portray the overall awareness situation around MP in soil.

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Nanoplastics in the soil environment: Analytical methods, occurrence, fate and ecological implications

Cited by 28 publications

References 157 publications

A Martini-based coarse-grained soil organic matter model derived from atomistic simulations

A Martini-based coarse-grained soil organic matter model derived from atomistic simulations

Martini-Based Coarse-Grained Soil Organic Matter Model Derived from Atomistic Simulations

NETmicroplastic in agricultural soil and its impact on soil properties

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