Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, 1325 Lynch St, Jackson, MS 39217-0510, USA.
Small. 2009 Nov;5(22):2494-509. doi: 10.1002/smll.200900179.
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.
本文重点介绍了定量构效关系（QSAR）方法在纳米材料风险评估中的应用所取得的最重要的成果和面临的最大挑战。本文讨论了“经典”QSAR 方法学方面的最新进展。简要回顾了对纳米尺度化合物（至少一个维度为 100nm 或更小）进行结构特征描述的可能方法。评估了利用现有的毒理学数据开发 QSAR 模型的适用性。最后，介绍了现有的模型。还强调了需要为纳米体系开发新的解释性描述符。由于分子结构的高度可变性和不同的毒性机制，建议应分别对各个类别的纳米颗粒进行建模。
