Machine Learning (ML) techniques have been applied in the field of nanotoxicology with very encouraging results. Adverse effects of nanoforms are affected by multiple features described by theoretical descriptors, nano-specific measured properties, and experimental conditions. ML has been proven very helpful in this field in order to gain an insight into features effecting toxicity, predicting possible adverse effects as part of proactive risk analysis, and informing safe design. At this juncture, it is important to document and categorize the work that has been carried out. This study investigates and bookmarks ML methodologies used to predict nano (eco)-toxicological outcomes in nanotoxicology during the last decade. It provides a review of the sequenced steps involved in implementing an ML model, from data pre-processing, to model implementation, model validation, and applicability domain. The review gathers and presents the step-wise information on techniques and procedures of existing models that can be used readily to assemble new nanotoxicological in silico studies and accelerates the regulation of in silico tools in nanotoxicology. ML applications in nanotoxicology comprise an active and diverse collection of ongoing efforts, although it is still in their early steps toward a scientific accord, subsequent guidelines, and regulation adoption. This study is an important bookend to a decade of ML applications to nanotoxicology and serves as a useful guide to further in silico applications.

Without nanosafety guidelines, the long-term sustainability of carbon nanotubes (CNTs) for water purifications is questionable. Current risk measurements of CNTs are overshadowed by uncertainties. New risks associated with CNTs are evolving through different waste water purification routes, and there are knowledge gaps in the risk assessment of CNTs based on their physical properties. Although scientific efforts to design risk estimates are evolving, there remains a paucity of knowledge on the unknown health risks of CNTs. The absence of universal CNT safety guidelines is a specific hindrance. In this paper, we close these gaps and suggested several new risk analysis roots and framework extrapolations from CNT-based water purification technologies. We propose a CNT safety clock that will help assess risk appraisal and management. We suggest that this could form the basis of an acceptable CNT safety guideline. We pay particular emphasis on measuring risks based on CNT physico-chemical properties such as diameter, length, aspect ratio, type, charge, hydrophobicity, functionalities and so on which determine CNT behaviour in waste water treatment plants and subsequent release into the environment.

The emergence and rapid spread of multidrug-resistant bacteria strains are a public health concern. This emergence is caused by the overuse and misuse of antibiotics leading to the evolution of antibiotic-resistant strains. Nanoparticles (NPs) are objects with all three external dimensions in the nanoscale that varies from 1 to 100 nm. Research on NPs with enhanced antimicrobial activity as alternatives to antibiotics has grown due to the increased incidence of nosocomial and community acquired infections caused by pathogens. Machine learning (ML) tools have been used in the field of nanoinformatics with promising results. As a consequence of evident achievements on a wide range of predictive tasks, ML techniques are attracting significant interest across a variety of stakeholders. In this article, we present an ML tool that successfully predicts the antibacterial capacity of NPs while the model’s validation demonstrates encouraging results (R² = 0.78). The data were compiled after a literature review of 60 articles and consist of key physico-chemical (p-chem) properties and experimental conditions (exposure variables and bacterial clustering) from in vitro studies. Following data homogenization and pre-processing, we trained various regression algorithms and we validated them using diverse performance metrics. Finally, an important attribute evaluation, which ranks the attributes that are most important in predicting the outcome, was performed. The attribute importance revealed that NP core size, the exposure dose, and the species of bacterium are key variables in predicting the antibacterial effect of NPs. This tool assists various stakeholders and scientists in predicting the antibacterial effects of NPs based on their p-chem properties and diverse exposure settings. This concept also aids the safe-by-design paradigm by incorporating functionality tools.

In this study, a Bayesian Network (BN) was developed for the prediction of the hazard potential and biological effects with the focus on metal- and metal-oxide nanomaterials to support human health risk assessment. The developed BN captures the (inter) relationships between the exposure route, the nanomaterials physicochemical properties and the ultimate biological effects in a holistic manner and was based on international expert consultation and the scientific literature (e.g., in vitro/in vivo data). The BN was validated with independent data extracted from published studies and the accuracy of the prediction of the nanomaterials hazard potential was 72% and for the biological effect 71%, respectively. The application of the BN is shown with scenario studies for TiO₂, SiO₂, Ag, CeO₂, ZnO nanomaterials. It is demonstrated that the BN may be used by different stakeholders at several stages in the risk assessment to predict certain properties of a nanomaterials of which little information is available or to prioritize nanomaterials for further screening.