期刊
SMALL
卷 5, 期 22, 页码 2494-2509出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.200900179
关键词
molecular modeling; nanostructures; toxicity; structure-activity relationships
类别
资金
- NSF CREST Interdisciplinary Nonotoxicity Center NSF-CREST [HRD-0833178]
- High-Performance Computational Design of Novel Materials (HPCDNM) [W912HZ-06-C-0057]
- Department of Defense through the U. S. Army Engineer Research and Development Center [W912HZ-06-C-0061]
- Foundation for Polish Science
- Norwegian Financial Mechanism
- EEA Financial Mechanism in Poland
- Polish Ministry of Science and Higher Education [DS/8430-4-0171-9]
- Direct For Education and Human Resources
- Division Of Human Resource Development [833178] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [903787] Funding Source: National Science Foundation
The most significant achievements and challenges relating to an application of quantitative structure-activity relationship (QSAR) approach in the risk assessment of nanometer-sized materials are highlighted. Recent advances are discussed in the context of classical QSAR methodology. The possible ways for the structural characterization of compounds existing at the nanoscale (at least one dimension of 100 nm or less) are briefly reviewed. The applicability of the existing toxicological data for developing QSAR models is evaluated. Finally, the existing models are presented. The need to develop new interpretative descriptors for the nanosystems is also highlighted. It is suggested that, due to high variability in the molecular structures and different mechanisms of toxicity, individual classes of nanoparticles should be modeled separately.
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