{"title":"NanoBioAccumulate: Modelling the uptake and bioaccumulation of nanomaterials in soil and aquatic invertebrates via the Enalos DIAGONAL Cloud Platform","authors":"","doi":"10.1016/j.csbj.2024.09.028","DOIUrl":null,"url":null,"abstract":"<div><div><em>NanoBioAccumulate</em> is a free-to-use web-based tool hosted on the Enalos DIAGONAL Cloud Platform (<span><span>https://www.enaloscloud.novamechanics.com/diagonal/pbpk/</span><svg><path></path></svg></span>) that provides users with the capability to model and predict the uptake and bioaccumulation of nanomaterials (NMs) by soil and aquatic invertebrates using two common first-order one-compartment biokinetic models. <em>NanoBioAccumulate</em> offers an approach for comprehensively analyzing the kinetics of different forms of NMs via a nonlinear fitting feature, integrating them with environmental fate models, and considering important physiological processes. <em>NanoBioAccumulate</em> overcomes the constraint of requiring prior knowledge of kinetic rate constants associated with the biokinetic models and eliminates the need for external statistical analysis software as it quantifies the kinetic rate constants and other constants through the application of nonlinear regression, using user-provided experimental data. Furthermore, <em>NanoBioAccumulate</em> incorporates statistical analysis measures like the adjusted R-squared and the bias-corrected Akaike information criterion, allowing for assessment of the goodness-of-fit of the two different biokinetic models, assisting in the identification of the best-performing model for a specific nanoform and its uptake kinetics by a specific invertebrate. The tool also includes model scenarios, retrieved from literature, which involve examining the exposure of soil and aquatic invertebrates to various types of NMs such as TiO<sub>2</sub>, SiO<sub>2</sub>, C<sub>60</sub>, graphene, graphene oxide (GO), Au, Ag and its ionic control AgNO<sub>3</sub>. These model scenarios aim to enhance understanding of the uptake and elimination rates exhibited by different NM-species. <em>NanoBioAccumulate</em> features advanced integration capabilities, enabled by an extensive Application Programming Interface (API). This functionality promotes efficient data exchange and interoperability with other software and web applications, significantly expanding its utility in research, regulatory risk assessment and environmental surveillance and monitoring contexts. The inclusion of a user-friendly Graphical User Interface (GUI) in <em>NanoBioAccumulate</em> greatly improves the overall user experience by simplifying complex tasks and eliminating the need for programming proficiency, thereby expanding the tool's applicability to a diverse range of users across various fields such as environmental research, monitoring, and regulation.</div></div>","PeriodicalId":10715,"journal":{"name":"Computational and structural biotechnology journal","volume":null,"pages":null},"PeriodicalIF":4.4000,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and structural biotechnology journal","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2001037024003143","RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
NanoBioAccumulate is a free-to-use web-based tool hosted on the Enalos DIAGONAL Cloud Platform (https://www.enaloscloud.novamechanics.com/diagonal/pbpk/) that provides users with the capability to model and predict the uptake and bioaccumulation of nanomaterials (NMs) by soil and aquatic invertebrates using two common first-order one-compartment biokinetic models. NanoBioAccumulate offers an approach for comprehensively analyzing the kinetics of different forms of NMs via a nonlinear fitting feature, integrating them with environmental fate models, and considering important physiological processes. NanoBioAccumulate overcomes the constraint of requiring prior knowledge of kinetic rate constants associated with the biokinetic models and eliminates the need for external statistical analysis software as it quantifies the kinetic rate constants and other constants through the application of nonlinear regression, using user-provided experimental data. Furthermore, NanoBioAccumulate incorporates statistical analysis measures like the adjusted R-squared and the bias-corrected Akaike information criterion, allowing for assessment of the goodness-of-fit of the two different biokinetic models, assisting in the identification of the best-performing model for a specific nanoform and its uptake kinetics by a specific invertebrate. The tool also includes model scenarios, retrieved from literature, which involve examining the exposure of soil and aquatic invertebrates to various types of NMs such as TiO2, SiO2, C60, graphene, graphene oxide (GO), Au, Ag and its ionic control AgNO3. These model scenarios aim to enhance understanding of the uptake and elimination rates exhibited by different NM-species. NanoBioAccumulate features advanced integration capabilities, enabled by an extensive Application Programming Interface (API). This functionality promotes efficient data exchange and interoperability with other software and web applications, significantly expanding its utility in research, regulatory risk assessment and environmental surveillance and monitoring contexts. The inclusion of a user-friendly Graphical User Interface (GUI) in NanoBioAccumulate greatly improves the overall user experience by simplifying complex tasks and eliminating the need for programming proficiency, thereby expanding the tool's applicability to a diverse range of users across various fields such as environmental research, monitoring, and regulation.
期刊介绍:
Computational and Structural Biotechnology Journal (CSBJ) is an online gold open access journal publishing research articles and reviews after full peer review. All articles are published, without barriers to access, immediately upon acceptance. The journal places a strong emphasis on functional and mechanistic understanding of how molecular components in a biological process work together through the application of computational methods. Structural data may provide such insights, but they are not a pre-requisite for publication in the journal. Specific areas of interest include, but are not limited to:
Structure and function of proteins, nucleic acids and other macromolecules
Structure and function of multi-component complexes
Protein folding, processing and degradation
Enzymology
Computational and structural studies of plant systems
Microbial Informatics
Genomics
Proteomics
Metabolomics
Algorithms and Hypothesis in Bioinformatics
Mathematical and Theoretical Biology
Computational Chemistry and Drug Discovery
Microscopy and Molecular Imaging
Nanotechnology
Systems and Synthetic Biology