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CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials
The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predictive toxicology to enable design of safer NMs at the earliest stage of materials development. The project leverages Safe-by-Design (SbD) principles to ensure the development of inherently safer NMs, enhancing both regulatory compliance and international collaboration. By building on established nanoinformatics frameworks, such as those developed in the H2020-funded projects NanoSolveIT and NanoCommons, CompSafeNano addresses critical challenges in nanosafety through development and integration of innovative methodologies, including advanced in vitro models, in silico approaches including machine learning (ML) and artificial intelligence (AI)-driven predictive models and 1st-principles computational modelling of NMs properties, interactions and effects on living systems. Significant progress has been made in generating atomistic and quantum-mechanical descriptors for various NMs, evaluating their interactions with biological systems (from small molecules or metabolites, to proteins, cells, organisms, animals, humans and ecosystems), and in developing predictive models for NMs risk assessment. The CompSafeNano project has also focused on implementing and further standardising data reporting templates and enhancing data management practices, ensuring adherence to the FAIR (Findable, Accessible, Interoperable, Reusable) data principles. Despite challenges, such as limited regulatory acceptance of New Approach Methodologies (NAMs) currently, which has implications for predictive nanosafety assessment, CompSafeNano has successfully developed tools and models that are integral to the safety evaluation of NMs, and that enable the extensive datasets on NMs safety to be utilised for the re-design of NMs that are inherently safer, including through prediction of the acquired biomolecule coronas which provide the biological or environmental identities to NMs, promoting their sustainable use in diverse applications. Future efforts will concentrate on further refining these models, expanding the NanoPharos Database, and working with regulatory stakeholders thereby fostering the widespread adoption of SbD practices across the nanotechnology sector. CompSafeNano's integrative approach, multidisciplinary collaboration and extensive stakeholder engagement, position the project as a critical driver of innovation in NMs SbD methodologies and in the development and implementation of computational nanosafety.
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Citizen-operated low-cost air quality sensors (LCSs) have expanded air quality monitoring through community engagement. However, still challenges related to lack of semantic standards, data quality, and interoperability hinder their integration into official air quality assessments, management, and research. Here, we introduce FILTER, a geospatially scalable framework designed to unify, correct, and enhance the reliability of crowd-sourced PM2.5 data across various LCS networks. FILTER assesses data quality through five steps: range check, constant value detection, outlier detection, spatial correlation, and spatial similarity. Using official data, we modeled PM2.5 spatial correlation and similarity (Euclidean distance) as functions of geographic distance as benchmarks for evaluating whether LCS measurements are sufficiently correlated/consistent with neighbors. Our study suggests a −10 to 10 Median Absolute Deviation threshold for outlier flagging (360 h). We find higher PM2.5 spatial correlation in DJF compared to JJA across Europe while lower PM2.5 similarity in DJF compared to JJA. We observe seasonal variability in the maximum possible distance between sensors and reference stations for in-situ (remote) PM2.5 data correction, with optimal thresholds of ∼11.5 km (DJF), ∼12.7 km (MAM), ∼20 km (JJA), and ∼17 km (SON). The values implicitly reflect the spatial representativeness of stations. ±15 km relaxation for each season remains feasible when data loss is a concern. We demonstrate and validate FILTER's effectiveness using European-scale data originating from the two community-based monitoring networks, sensor.community and PurpleAir with QC-ed/corrected output including 37,085 locations and 521,115,762 hourly timestamps. Results facilitate uptake and adoption of crowd-sourced LCS data in regulatory applications.
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