QSAR-Based Studies of Nanomaterials in the Environment

QSAR-Based Studies of Nanomaterials in the Environment

Valeria V. Kleandrova, Feng Luan, Alejandro Speck-Planche, M. Natália D. S. Cordeiro
DOI: 10.4018/978-1-4666-8136-1.ch013
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Nanotechnology is a newly emerging field, posing substantial impacts on society, economy, and the environment. In recent years, the development of nanotechnology has led to the design and large-scale production of many new materials and devices with a vast range of applications. However, along with the benefits, the use of nanomaterials raises many questions and generates concerns due to the possible health-risks and environmental impacts. This chapter provides an overview of the Quantitative Structure-Activity Relationships (QSAR) studies performed so far towards predicting nanoparticles' environmental toxicity. Recent progresses on the application of these modeling studies are additionally pointed out. Special emphasis is given to the setup of a QSAR perturbation-based model for the assessment of ecotoxic effects of nanoparticles in diverse conditions. Finally, ongoing challenges that may lead to new and exciting directions for QSAR modeling are discussed.
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Nanomaterials And Environmental Risks

The idea that launched the new field nanotechnology started with the famous lecture “There’s plenty of room at the bottom” given by physicist Richard Feynman at the Annual Meeting of the American Physical Society in 1959 (Feynman, 1960). In that meeting, Feynman wondered: “What would the properties of materials be if we could really arrange the atoms the way we want them?”, foreseeing the production of materials at the nanometer scale with promising technical, industrial and biological applications. But the term “nanotechnology” was only coined decades later, firstly by Norio Taniguchi in 1974 within his inspections of ultra-precision machining (Taniguchi, 1974), and then by K. Eric Drexler in his 1986 book Engines of Creation: The Coming Era of Nanotechnology (Drexler, 1992). Though the real burst of nanotechnology didn’t come until the early 1990s, with the development of sophisticated techniques for the characterization and manipulation of individual atoms such as scanning probe microscopy.

Nanomaterials are usually considered to entail materials that have single units with at least one dimension between 1 nm and 100 nm (Oberdörster et al., 2007). Nanomaterials can additionally be classified as one-dimensional (1-D), two-dimensional (2-D) and three-dimensional (3-D), according to the number of dimensions that are confined to the nanoscale range (< 100 nm). 1-D materials include nanofilms, nanolayers, and nanocoatings, while 2-D include nanotubes, nanorods, and nanowires. Finally, the most common 3-D materials are nanoparticles (NPs), the building blocks for nanotechnology applications. Nanomaterials can be amorphous or crystalline, be composed of single or multi-chemical elements, and exhibit various shapes and forms.

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