Periodic Reporting for period 1 - CompSafeNano (NanoInformatics Approaches for Safe-by-Design NanoMaterials)
Reporting period: 2021-09-01 to 2024-08-31
The CompSafeNano project addresses critical challenges in the safe design and regulatory readiness assessment of nanomaterials (NMs). As the application of NMs grows across sectors like pharmaceuticals, energy, agriculture and manufacturing, ensuring these materials are safe for humans and the environment is essential. Traditional methods lack the precision and scalability required for comprehensive risk assessment of NMs. CompSafeNano seeks to develop advanced, integrated nanoinformatics models that accurately predict NM interactions, toxicity, and environmental impact.
NMs offer immense potential to revolutionize technology and industry, but the lack of robust, universally applicable safety guidelines risks adverse human health and environmental impacts. CompSafeNano benefits society by facilitating safer, more sustainable innovations in nanotechnology, by implementing safety-by-design (SbD) strategies and validating them for regulatory compliance, thereby building public and regulatory confidence in nanotechnology, thus supporting the responsible advance of this field.
CompSafeNano has two main goals:
1. Development of universally applicable nanoinformatics models that can be employed directly by industry and regulators to predict risks, guide safety assessments, and support decision-making regarding NMs.
2. Enhancing skill levels in nanoinformatics among researchers through comprehensive training and knowledge transfer initiatives. This objective addresses the current gap in expertise necessary for advancing safe-by-design methodologies in nanotechnology.
NMs offer immense potential to revolutionize technology and industry, but the lack of robust, universally applicable safety guidelines risks adverse human health and environmental impacts. CompSafeNano benefits society by facilitating safer, more sustainable innovations in nanotechnology, by implementing safety-by-design (SbD) strategies and validating them for regulatory compliance, thereby building public and regulatory confidence in nanotechnology, thus supporting the responsible advance of this field.
CompSafeNano has two main goals:
1. Development of universally applicable nanoinformatics models that can be employed directly by industry and regulators to predict risks, guide safety assessments, and support decision-making regarding NMs.
2. Enhancing skill levels in nanoinformatics among researchers through comprehensive training and knowledge transfer initiatives. This objective addresses the current gap in expertise necessary for advancing safe-by-design methodologies in nanotechnology.
Since its inception, the CompSafeNano has focused on creating predictive models that are presented as web-applications to maximize their general use and approachability, conducting detailed material studies, and expanding nanoinformatics knowledge for societal and regulatory benefits.
Key Activities and Achievements:
CompSafeNano has created models that consider the unique features of NMs—such as size, shape, surface properties, and composition—to simulate their behavior in various environments. These models predict how NMs interact with biological systems and the environment, aiding in toxicity and safety assessments. Notably, the project developed the NanoConstruct web tool, allowing users to digitally construct nanoparticles by specifying their attributes and uploading Crystallography Information Files (CIFs) for precise atomistic descriptor calculations. The properties of these in silico nanomaterials can then be utilized as input to other nanoinformatics approaches to predict cellular attachment toxicity and more.
The project employs advanced artificial intelligence (AI) and machine learning approaches to link NM structures with their potential impacts, identifying properties that could make certain NMs harmful. These models enable rapid, efficient material screening and suggest safer design choices early in the development process, reducing reliance on lengthy laboratory tests. Additionally, new image analysis methods were developed to enrich datasets for future structure-property relationship studies.
By integrating safety considerations into the NM design phase, CompSafeNano promotes a proactive approach to nanotechnology. Through case studies, the project demonstrated how modifying NM structures or compositions can reduce risks without compromising functionality. For example, the interactions between graphene oxide and environmental molecules like tannic acid and their combined effects on toxicity to aquatic species such as zebrafish embryos were explored. This research supports the creation of a safe-by-design library guiding material adjustments to mitigate potential risks.
The project is developing the CompSafeNano Cloud Platform, a user-friendly, cloud-based e-platform that provides access to various models and datasets related to NM safety. This platform facilitates real-time assessments for industries, researchers, and regulators, making risk evaluation more accessible to both technical and non-technical users.
CompSafeNano has initiated training programs to equip researchers and professionals with skills in using advanced models and tools. Workshops at events like MaterialsWeek 2024 and the Beilstein Nanotechnology Symposium offered hands-on sessions in molecular simulations and data modeling, fostering a knowledgeable workforce capable of handling NM safety and risk assessments.
To maximize impact, the project collaborates with other nanotechnology and informatics initiatives like WorldFAIR, DIAGONAL and newly started projects PINK and INSIGHT. These partnerships promote data exchange, tool sharing, and best practices, fostering a standardized approach to NM safety across Europe. Engagement with regulatory bodies, industries, and public stakeholders ensures alignment with real-world regulatory and societal needs.
Outcomes for Society and Industry:
CompSafeNano is establishing a more reliable, efficient, and accessible method to ensure NM safety. By providing easy-to-use models, offering training, and fostering industry collaboration, the project contributes to making nanotechnology advances safer for people and the environment. This approach supports industry in responsibly designing next-generation materials and assists regulatory bodies in streamlining safety assessments, enhancing public confidence and acceptance of nanotechnology.
Key Activities and Achievements:
CompSafeNano has created models that consider the unique features of NMs—such as size, shape, surface properties, and composition—to simulate their behavior in various environments. These models predict how NMs interact with biological systems and the environment, aiding in toxicity and safety assessments. Notably, the project developed the NanoConstruct web tool, allowing users to digitally construct nanoparticles by specifying their attributes and uploading Crystallography Information Files (CIFs) for precise atomistic descriptor calculations. The properties of these in silico nanomaterials can then be utilized as input to other nanoinformatics approaches to predict cellular attachment toxicity and more.
The project employs advanced artificial intelligence (AI) and machine learning approaches to link NM structures with their potential impacts, identifying properties that could make certain NMs harmful. These models enable rapid, efficient material screening and suggest safer design choices early in the development process, reducing reliance on lengthy laboratory tests. Additionally, new image analysis methods were developed to enrich datasets for future structure-property relationship studies.
By integrating safety considerations into the NM design phase, CompSafeNano promotes a proactive approach to nanotechnology. Through case studies, the project demonstrated how modifying NM structures or compositions can reduce risks without compromising functionality. For example, the interactions between graphene oxide and environmental molecules like tannic acid and their combined effects on toxicity to aquatic species such as zebrafish embryos were explored. This research supports the creation of a safe-by-design library guiding material adjustments to mitigate potential risks.
The project is developing the CompSafeNano Cloud Platform, a user-friendly, cloud-based e-platform that provides access to various models and datasets related to NM safety. This platform facilitates real-time assessments for industries, researchers, and regulators, making risk evaluation more accessible to both technical and non-technical users.
CompSafeNano has initiated training programs to equip researchers and professionals with skills in using advanced models and tools. Workshops at events like MaterialsWeek 2024 and the Beilstein Nanotechnology Symposium offered hands-on sessions in molecular simulations and data modeling, fostering a knowledgeable workforce capable of handling NM safety and risk assessments.
To maximize impact, the project collaborates with other nanotechnology and informatics initiatives like WorldFAIR, DIAGONAL and newly started projects PINK and INSIGHT. These partnerships promote data exchange, tool sharing, and best practices, fostering a standardized approach to NM safety across Europe. Engagement with regulatory bodies, industries, and public stakeholders ensures alignment with real-world regulatory and societal needs.
Outcomes for Society and Industry:
CompSafeNano is establishing a more reliable, efficient, and accessible method to ensure NM safety. By providing easy-to-use models, offering training, and fostering industry collaboration, the project contributes to making nanotechnology advances safer for people and the environment. This approach supports industry in responsibly designing next-generation materials and assists regulatory bodies in streamlining safety assessments, enhancing public confidence and acceptance of nanotechnology.
CompSafeNano advances nanosafety by developing computational models that overcome the limitations of traditional NM risk assessments and that simulate molecular interactions and dynamics, providing insights into nanoparticle behavior and enabling precise toxicity predictions.
The project develops AI and machine learning models with nano-specific descriptors—such as particle size, surface chemistry, and shape—to facilitate faster NM screening and support early risk mitigation for rapid, compliant product development.
To ensure that CompSafeNano’s models are compliant with regulatory requirements like EU REACH amendments, CompSafeNano collaborates with stakeholders to boost acceptance of nanoinformatics tools and enhance safety standards in Europe.
By its conclusion, CompSafeNano aims to deliver a cloud-based platform housing its database and models, including tools like the NanoConstruct model, to support real-time NM exposure, hazard and risk assessments while adhering to FAIR data principles. It also provides a Safe-by-Design framework outlining NM interventions—such as adjustments to particle composition or surface modification—that reduce toxicity without compromising functionality.
Aligning with the EU Green Deal's toxic-free goals, CompSafeNano’s Cloud Platform and tools will expand market opportunities, accelerate product approvals, and position European companies as global nanotechnology leaders.
From an education and training perspective, CompSafeNano fosters workforce development through workshops and hands-on training in nanoinformatics and toxicogenomics, equipping researchers to meet growing demands in nanosafety and risk assessment. This enhances Europe's leadership in nanotechnology and encourages responsible innovation across industries.
The project develops AI and machine learning models with nano-specific descriptors—such as particle size, surface chemistry, and shape—to facilitate faster NM screening and support early risk mitigation for rapid, compliant product development.
To ensure that CompSafeNano’s models are compliant with regulatory requirements like EU REACH amendments, CompSafeNano collaborates with stakeholders to boost acceptance of nanoinformatics tools and enhance safety standards in Europe.
By its conclusion, CompSafeNano aims to deliver a cloud-based platform housing its database and models, including tools like the NanoConstruct model, to support real-time NM exposure, hazard and risk assessments while adhering to FAIR data principles. It also provides a Safe-by-Design framework outlining NM interventions—such as adjustments to particle composition or surface modification—that reduce toxicity without compromising functionality.
Aligning with the EU Green Deal's toxic-free goals, CompSafeNano’s Cloud Platform and tools will expand market opportunities, accelerate product approvals, and position European companies as global nanotechnology leaders.
From an education and training perspective, CompSafeNano fosters workforce development through workshops and hands-on training in nanoinformatics and toxicogenomics, equipping researchers to meet growing demands in nanosafety and risk assessment. This enhances Europe's leadership in nanotechnology and encourages responsible innovation across industries.