Predicting Toxicity of Nanomaterials Using QSAR Methods: A Review

Rajeswari, R.; Jothilakshmi, R.

doi:10.1166/mat.2016.1338

Cited by 3 publications

(1 citation statement)

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“…Analyzed spectral regions were selected to cover the characteristic peaks of each salt, the spectral region used for this study was primarily between 900 and 1200 cm −1 . The leave-p-out method was applied, 31 where approximately 25% of the data files were randomly selected as the cross-validation set, and the remaining spectra were used as the training data set. The model development procedure is given in a flow chart in Figure 1.…”

Section: Pls Model Development and Validationmentioning

confidence: 99%

Novel Application of an In Situ Raman Technique for a Co-Crystal Ternary Phase Diagram Determination

Zou

Lai

2023

Crystal Growth & Design

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Chemometric models were established using the Raman spectroscopy technique for in situ composition analysis of multi-component/ multi-phase inorganic mixtures. The X-ray powder diffraction technique was then used to validate chemometric models. Subsequently, a novel method was developed to determine a co-crystal ternary phase diagram of an inorganic sodium salt system. The common method to determine a ternary phase diagram requires analyzing the composition of liquid and solid phases of each constituent separately. It is a time-consuming process, often with a certain level of inaccuracy depending on which analytical techniques are applied, i.e., chemical analysis during the solid−liquid separation will have weight loss especially for high-temperature processes. However, the in situ Raman technique is able to capture the dynamic changes during the operation, especially for fast processes, which helps to understand and quantify the realtime evolution of the chemicals/crystalline in the system without being influenced by sample preparation and methodology operation conditions. In addition, it is a faster method to characterize equilibrium systems as it quantifies when equilibrium is achieved. In this study, an isothermal ternary phase diagram was rapidly achieved by applying the in situ Raman technique together with the chemometric models. With this new approach, the composition information of each constituent was evaluated from this phase diagram over the operation time.

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Section: Pls Model Development and Validationmentioning

confidence: 99%

Novel Application of an In Situ Raman Technique for a Co-Crystal Ternary Phase Diagram Determination

Zou

Lai

2023

Crystal Growth & Design

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Role of Artificial Intelligence and Machine Learning in Nanosafety

Winkler

2020

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Robotics and automation provide potentially paradigm shifting improvements in the way materials are synthesized and characterized, generating large, complex data sets that are ideal for modeling and analysis by modern machine learning (ML) methods. Nanomaterials have not yet fully captured the benefits of automation, so lag behind in the application of ML methods of data analysis. Here, some key developments in, and roadblocks to the application of ML methods are reviewed to model and predict potentially adverse biological and environmental effects of nanomaterials. This work focuses on the diverse ways a range of ML algorithms are applied to understand and predict nanomaterials properties, provides examples of the application of traditional ML and deep learning methods to nanosafety, and provides context and future perspectives on developments that are likely to occur, or need to occur in the near future that allow artificial intelligence to make a deeper contribution to nanosafety.

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