Translating Scientific Advances in the AOP Framework to Decision Making for Nanomaterials

Ede, James D.; Lobaskin, Vladimir; Vogel, Ulla; Lynch, Iseult; Halappanavar, Sabina; Doak, Shareen H.; Roberts, Megan G.; Shatkin, Jo Anne

doi:10.3390/nano10061229

Cited by 35 publications

(31 citation statements)

References 36 publications

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“…have highlighted the need to explain the molecular mechanisms involved and to define the key events in toxicity pathways governed by a chain of the material‐specific bio–nano interactions. Only then do these adverse outcome pathways [ 27–29 ] gain their power in mechanism‐based prediction of the apical endpoints using solely in vitro systems.…”

Section: Figurementioning

confidence: 99%

Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium

Kokot

Sebastijanović

et al. 2020

Advanced Materials

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While new exciting applications arise from rapid development of new advanced materials, their lifecycle, from production, processing, to degradation or even combustion, may inevitably result in the release of particulate matter into the environment. [1-3] According to the Organisation for Economic Cooperation and Development (OECD) and the World Health Organization (WHO), inhalation of particulate matter, predominantly of anthropogenic origin, is associated with several million human deaths globally every year. [4-6] While larger particles, deposited in airways, can be efficiently cleared from the bronchial region by the mucociliary escalator, [7] nanomaterials, the term used here for both submicron-sized particles (at least two dimensions below 1 µm) and nanoparticles (at least one dimension below 100 nm), can reach the alveolar region. [7,8] Due to the persistency On a daily basis, people are exposed to a multitude of health-hazardous airborne particulate matter with notable deposition in the fragile alveolar region of the lungs. Hence, there is a great need for identification and prediction of material-associated diseases, currently hindered due to the lack of in-depth understanding of causal relationships, in particular between acute exposures and chronic symptoms. By applying advanced microscopies and omics to in vitro and in vivo systems, together with in silico molecular modeling, it is determined herein that the long-lasting response to a single exposure can originate from the interplay between the newly discovered nanomaterial quarantining and nanomaterial cycling between different lung cell types. This new insight finally allows prediction of the spectrum of lung inflammation associated with materials of interest using only in vitro measurements and in silico modeling, potentially relating outcomes to material properties for a large number of materials, and thus boosting safe-by-design-based material development. Because of its profound implications for animal-free predictive toxicology, this work paves the way to a more efficient and hazard-free introduction of numerous new advanced materials into our lives.

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Section: Figurementioning

confidence: 99%

Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium

Kokot

Sebastijanović

et al. 2020

Advanced Materials

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“…In silico methods can combine data from multiple experiments and enable generation of read-across models derived from data-rich similar NMs, partly guided by in vitro experiments (chemical-biological read-across). The adverse outcome pathway (AOP) framework, for instance, represents an integrated approach to testing and assessing (IATA) safety of NMs [ 149 ]. To enable in silico screening and regulation by grouping, NM structure must be encoded in a systematic manner that reflect the degree of similarity between the NMs and allow datasets to be integrated and compared with confidence.…”

Section: Resultsmentioning

confidence: 99%

“…A NInChI could significantly contribute to automatic extraction of input data for computational modelling, as its layered approach could supply information for initiating and executing the simulations at different spatial resolutions within a multiscale modelling approach. For example, to perform atomistic simulation of NMs using modelling tools developed within the NanoSolveIT project [ 149 ] information is required about NM chemistry, nanoparticle core size and shape, as shown in Table 1 . Based on these input parameters, multiple advanced characteristics of NMs can be derived, such as structural and energetic descriptors (total number of atoms, number of surface atoms, surface energy, electronic structure descriptors, heat of immersion in water, etc.).…”

Section: Resultsmentioning

confidence: 99%

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

et al. 2020

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Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.

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“…Biocompatibility, biodegradability, and eliciting an adequate biological effect in the organisms are crucial to the applicability of 2D materials (22,24,31). Indeed, the complexity of toxicokinetic and toxicodynamic events of 2D materials under physiological conditions associated with a lack of harmonized protocols for experimental research represents majors challenges for clinical translation and safety regulation involving these emerging materials (32)(33)(34)(35). Therefore, combining systems toxicology and nanoinformatics is a foremost strategy in the integration of 2D material design on a safe and sustainable basis (36)(37)(38).…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging

et al. 2021

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Two-dimensional (2D) materials have emerged as an important class of nanomaterials for technological innovation due to their remarkable physicochemical properties, including sheet-like morphology and minimal thickness, high surface area, tuneable chemical composition, and surface functionalization. These materials are being proposed for new applications in energy, health, and the environment; these are all strategic society sectors toward sustainable development. Specifically, 2D materials for nano-imaging have shown exciting opportunities in in vitro and in vivo models, providing novel molecular imaging techniques such as computed tomography, magnetic resonance imaging, fluorescence and luminescence optical imaging and others. Therefore, given the growing interest in 2D materials, it is mandatory to evaluate their impact on the immune system in a broader sense, because it is responsible for detecting and eliminating foreign agents in living organisms. This mini-review presents an overview on the frontier of research involving 2D materials applications, nano-imaging and their immunosafety aspects. Finally, we highlight the importance of nanoinformatics approaches and computational modeling for a deeper understanding of the links between nanomaterial physicochemical properties and biological responses (immunotoxicity/biocompatibility) towards enabling immunosafety-by-design 2D materials.

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Translating Scientific Advances in the AOP Framework to Decision Making for Nanomaterials

Cited by 35 publications

References 36 publications

Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium

Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging

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