Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 24, Issue 12, Pages 995-1008Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2013.840679
Keywords
nanoparticles; evaluation; nano-QSPR; nano-QSAR; toxicity; experimental data
Categories
Funding
- European Commission [295128]
- Foudation for Polish Science (FOCUS Programme)
- Direct For Education and Human Resources
- Division Of Human Resource Development [0833178] Funding Source: National Science Foundation
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Nowadays nanotechnology is one of the most promising areas of science. The number and quantity of synthesized nanomaterials increase exponentially, therefore it is reasonable to expect that comprehensive risk assessment based only on empirical testing of all novel engineered nanoparticles (NPs) will very soon become impossible. Hence, the development of computational methods complementary to experimentation is very important. Quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models widely used in pharmaceutical chemistry and environmental science can also be modified and adopted for nanotechnology to predict physico-chemical properties and toxicity of empirically untested nanomaterials. All QSPR/QSAR modelling activities are based on experimentally derived data. It is important that, within a given data set, all values should be consistent, of high quality and measured according to a standardized protocol. Unfortunately, the amount of such data available for engineered nanoparticles in various data sources (i.e. databases and the literature) is very limited and seldom measured with a standardized protocol. Therefore, we have proposed a framework for collecting and evaluating the existing data, with the focus on possible applications for computational evaluation of properties and biological activities of nanomaterials.
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