Predicting potential problems of persistent plastic particulates
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ADSORPTION CAPACITY (QE) OF EACH PPCP ON EACH MP
view moreCREDIT: SUTD
Plastics monopolise our household accessories due to their low cost and versatility. Unfortunately, the lack of proper disposal measures has led to widespread proliferation of these non-biodegradables into the natural environment. Although plastics do not generally break down via biological processes, they age and disintegrate via chemical reactions.
The resulting waste, dubbed microplastics for their size, make their way into the ocean and circulate back into our water supply. The long-term persistence of microplastics is harmful because they can adsorb—or bind—onto other waste products. In particular, chemical waste consumables can interact with microplastics in unforeseen and potentially harmful ways. Dubbed pharmaceuticals and personal care products (PPCPs), these emerging chemical contaminants are dangerous in their ability to present physiological effects in humans at low doses.
Professor Yang Hui Ying from the Engineering Product Development pillar at the Singapore University of Technology and Design (SUTD) has observed that the current literature on long-term ageing treatments of microplastics is inadequate. Most research only looks at short-term ageing, which may not fully reflect the environmental behaviour of microplastics.
She shared the difficulties involved in modelling the environmental dynamics, “Due to the various ageing processes experienced by microplastics and the complexity of adsorption processes and mechanisms of different PPCPs on microplastics, distinguishing these adsorption differences solely through experimental methods can be challenging.”
Together with collaborators from China, Prof Yang looked to utilising modern machine learning techniques to overcome this hurdle. They published their paper ‘Predicting adsorption capacity of pharmaceuticals and personal care products on long-term aged microplastics using machine learning’ in the Journal of Hazardous Materials.
Previous studies have developed techniques for predicting adsorption capacity between PPCPs and microplastics to varying levels of success, using quantum chemical descriptors. However, these studies are often impractical to carry out due to their limited accuracy and time-consuming nature. In particular, they neglect the surface effects of microplastics, which are important when modelling adsorption behaviours.
To address this limitation, Prof Yang used Fourier-transform infrared (FT-IR) spectroscopy. This technique allowed her to probe the surface of microplastics carefully, identifying different functional groups and how they influence interactions with surrounding chemicals. Linking the adsorption behaviour to the FT-IR of microplastics is important, but previous established models for studying interactions between microplastics and PPCPs had not incorporated this information. As such, Prof Yang decided to turn to machine learning.
“Machine learning can derive general conclusions, identify key roles, and discover potential patterns from complex data without relying on prior knowledge. This implies that we can gain a deeper understanding of the intricate interactions between microplastics and PPCPs, offering new insights and solutions to safeguard ecosystems,” said Prof Yang, highlighting the power of using the right tools.
The next step was to pick a suitable machine learning model to capture the multidimensional dynamics of the adsorption process. A strong algorithm for classification problems, the gradient-boosting decision tree (GBDT) is a popular choice for prediction tasks. However, applying it onto the intricate and subtle task of distinguishing various complex adsorption behaviours proved challenging. Prof Yang and team then considered the maximal information coefficient (MIC) to observe dependencies between variables, accounting for the affinity between the functional groups on microplastics and the contaminant PPCPs. Integrating the two approaches with FT-IR data became the ideal approach in predicting aged microplastics behaviour.
To collect data for their machine learning model, the researchers marinated microplastic particles in a blend of chemicals to simulate the ageing process. The concoction was periodically sampled during ageing to observe longitudinal effects. In the study, the team took samples up to nearly two years from their initial proposal to ensure that proper adsorption behaviours were observed.
The team was able to attribute various dynamics between the microplastics and PPCPs to various well-studied mechanisms from correlations to quantum chemistry models. The FT-IR data allowed the team to observe the most prominent functional groups involved in the adsorption. With these insights in hand, their machine learning model captured the complexity of the system with up to 98% accuracy during training and 70% on test data.
“What amplifies its significance is our ability to forecast the adsorption quantities of various PPCPs on aged microplastics in real-world aquatic environments,” Prof Yang described.
This study shines an illuminating torch on the scene of microplastics, serving as a crucial reference for future assessments. Prof Yang is also hopeful in its potential to assist relevant authorities in identifying key pollutants for targeted pollution control strategies.
Looking ahead, the researchers plan to explore the next stage in the microplastic adsorption life cycle. A comprehensive evaluation in the release of organic substances from microplastics are in the works, to assess the long-term impact of the persistent plastic particulates. Prof Yang aspires to cast light on the complex dynamics between microplastics and pollutants, quantify their impact, and make substantial contributions to environmental awareness and policy formulation.
(a) MIC values between variable X (quantum chemistry parameters) and Y (MPs); (b) MIC statistical analysis of the long-term aged MPs; (c) MIC values between any two MPs; (d) a total number of MIC values are over 0.8000; (e) the correlation coefficient between variable X; and (f) comparison of the GBDT-reg predicted and experimental qe values
Comparison of the GBDT-reg predicted and experimental qe values for (a) Ptotal and (b) individual PPCP
JOURNAL
Journal of Hazardous Materials
ARTICLE TITLE
Predicting adsorption capacity of pharmaceuticals and personal care products on long-term aged microplastics using machine learning
University of Warwick researcher to benefit from £80m Royal Society funding to develop sustainable plastics
The University of Warwick will be at the forefront of research into sustainable materials, thanks to a share of £80 million funding by the Royal Society
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DR HANNES HOUCK
view moreCREDIT: CREDIT: UNIVERSITY OF WARWICK
The University of Warwick will be at the forefront of research into sustainable materials, thanks to a share of £80 million funding by the Royal Society.
Dr Hannes Houck has been announced as one of the recipients of the Royal Society’s flagship early career research schemes, distinguishing him as an outstanding scientist with the potential to become a leader in the field of sustainability.
Hannes’ research focuses on the development of new chemical building blocks that can be used to improve the sustainability of materials and specifically to make plastics easier to reuse. He is devising new conceptual approaches to form, break and reform the chemical bonds that make up many of our daily life plastics, improving their function and aiding their recycling.
Thanks to the grant, Hannes will start a new research group at the University of Warwick – recruiting post-doctoral and PhD researchers over the next eight years. The team will drive the understanding of photochemical processes and cross-linked materials, which are strong plastics we use in everyday life. These last a long time but at the end of their use are hard to break down – either being burned or placed in landfill.
The aim is to develop new materials which have strong bonds to make them durable, but which are reusable at the end of their life. The team will use techniques such as photochemical bonding – harvesting energy from light – to make materials, which can later be deconstructed at higher temperature and eventually reformed to recycle the plastic.
Dr Hannes Houck, Department of Chemistry, University of Warwick, said: “Being awarded this University Research Fellowship and becoming part of the Royal Society’s vibrant research community is a true honour. The support and longevity of this award will provide me with the unique opportunity to pursue blue-skies research ideas and create a thriving environment for the next generation of scientists to develop their research skills and foster their personal and professional growth.
“Together with my team, we will tackle fundamental and application-driven challenges to design advanced materials with improved functionality and sustainability. I am extremely grateful for the support I received throughout the application process from colleagues and mentors in the Department of Chemistry and the Institute of Advanced Study, which has brought me to this exciting new stage of my career.”
The Royal Society’s flagship early career research schemes are a sign of the investment in world leading researchers the UK needs to become a global science superpower. The long-term, flexible funding schemes provide researchers with the stability and support required to pursue innovative, cutting-edge scientific research, form international collaborations, and establish research groups.
Sir Adrian Smith, president of The Royal Society, said: "The importance of long-term funding for scientists at the early stages of their research careers cannot be understated. These scientists are fundamental to the future of research and innovation in the UK, and it is essential that we give them the support and stability they need to allow them to pursue novel and groundbreaking research. Through its globally competitive grant schemes, The Royal Society aims to ensure we attract the brightest scientists from across the world.”
The researchers will take up their new posts at institutions across the UK and Ireland from the start of October. They will be working on research projects spanning the physical, mathematical, chemical, and biological sciences.
For more information and the full list of recipients of the early career research schemes, visit: https://royalsociety.org/news/2023/10/early-career-researchers-funding-2023/
Notes to editors
The Royal Society is a self-governing Fellowship of many of the world’s most distinguished scientists drawn from all areas of science, engineering, and medicine. The Society’s fundamental purpose, as it has been since its foundation in 1660, is to recognise, promote, and support excellence in science and to encourage the development and use of science for the benefit of humanity. http://royalsociety.org.
Follow the Royal Society on X /Twitter (@royalsociety) or on Facebook (facebook.com/theroyalsociety)
Media contact
University of Warwick press office contact:
Annie Slinn 07876876934
Communications Officer | Press & Media Relations | University of Warwick Email: annie.slinn@warwick.ac.uk
The University of Warwick will be at the forefront of research into sustainable materials, thanks to a share of £80 million funding by the Royal Society.
Dr Hannes Houck has been announced as one of the recipients of the Royal Society’s flagship early career research schemes, distinguishing him as an outstanding scientist with the potential to become a leader in the field of sustainability.
Hannes’ research focuses on the development of new chemical building blocks that can be used to improve the sustainability of materials and specifically to make plastics easier to reuse. He is devising new conceptual approaches to form, break and reform the chemical bonds that make up many of our daily life plastics, improving their function and aiding their recycling.
Thanks to the grant, Hannes will start a new research group at the University of Warwick – recruiting post-doctoral and PhD researchers over the next eight years. The team will drive the understanding of photochemical processes and cross-linked materials, which are strong plastics we use in everyday life. These last a long time but at the end of their use are hard to break down – either being burned or placed in landfill.
The aim is to develop new materials which have strong bonds to make them durable, but which are reusable at the end of their life. The team will use techniques such as photochemical bonding – harvesting energy from light – to make materials, which can later be deconstructed at higher temperature and eventually reformed to recycle the plastic.
Dr Hannes Houck, Department of Chemistry, University of Warwick, said: “Being awarded this University Research Fellowship and becoming part of the Royal Society’s vibrant research community is a true honour. The support and longevity of this award will provide me with the unique opportunity to pursue blue-skies research ideas and create a thriving environment for the next generation of scientists to develop their research skills and foster their personal and professional growth.
“Together with my team, we will tackle fundamental and application-driven challenges to design advanced materials with improved functionality and sustainability. I am extremely grateful for the support I received throughout the application process from colleagues and mentors in the Department of Chemistry and the Institute of Advanced Study, which has brought me to this exciting new stage of my career.”
The Royal Society’s flagship early career research schemes are a sign of the investment in world leading researchers the UK needs to become a global science superpower. The long-term, flexible funding schemes provide researchers with the stability and support required to pursue innovative, cutting-edge scientific research, form international collaborations, and establish research groups.
Sir Adrian Smith, president of The Royal Society, said: "The importance of long-term funding for scientists at the early stages of their research careers cannot be understated. These scientists are fundamental to the future of research and innovation in the UK, and it is essential that we give them the support and stability they need to allow them to pursue novel and groundbreaking research. Through its globally competitive grant schemes, The Royal Society aims to ensure we attract the brightest scientists from across the world.”
The researchers will take up their new posts at institutions across the UK and Ireland from the start of October. They will be working on research projects spanning the physical, mathematical, chemical, and biological sciences.
For more information and the full list of recipients of the early career research schemes, visit: https://royalsociety.org/news/2023/10/early-career-researchers-funding-2023/
Notes to editors
The Royal Society is a self-governing Fellowship of many of the world’s most distinguished scientists drawn from all areas of science, engineering, and medicine. The Society’s fundamental purpose, as it has been since its foundation in 1660, is to recognise, promote, and support excellence in science and to encourage the development and use of science for the benefit of humanity. http://royalsociety.org.
Follow the Royal Society on X /Twitter (@royalsociety) or on Facebook (facebook.com/theroyalsociety)
Media contact
University of Warwick press office contact:
Annie Slinn 07876876934
Communications Officer | Press & Media Relations | University of Warwick Email: annie.slinn@warwick.ac.uk
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