The rapid rise of nanotechnology has resulted in a parallel rise in the number of products containing nanomaterials. The unusual properties that nano forms of materials exhibit relative to the bulk has driven intense research interest and relatively rapid adoption by industry. Regulatory agencies are charged with protecting workers, the public, and the environment from any adverse effects of nanomaterials that may also arise because of these novel physical and chemical properties. They need data and models that allow them to flag nanomaterials that may be of concern, while balancing potential stifling of commercial innovation. Roadmaps for the future of safe nanotechnology were defined more than a decade ago, but many roadblocks identified in these studies remain. Here, we discuss the roadblocks that are still hindering the effective application of informatics and predictive computational nanotoxicology methods from providing more effective guidance to nanomaterials regulatory agencies and safe-by-design rationale for industry. We describe how developments in high throughput synthesis, characterization, and biological assessment of nanomaterials will overcome many of these roadblocks, allowing a clearly defined roadmap for computational design of effective but safe-by-design nanomaterials to be realized.

纳米技术的迅速崛起导致含有纳米材料的产品数量也随之增加。纳米形式的材料相对于大块材料所表现出的不同寻常的特性引发了强烈的研究兴趣和工业界相对较快的采用。监管机构负责保护工人、公众和环境免受纳米材料的任何不利影响，这些不利影响也可能由于这些新的物理和化学特性而产生。他们需要数据和模型来标记可能引起关注的纳米材料，同时平衡潜在的商业创新窒息。安全纳米技术的未来路线图在十多年前就已确定，但这些研究中发现的许多障碍仍然存在。这里，我们讨论了仍然阻碍信息学和预测性计算纳米毒理学方法有效应用的障碍，无法为纳米材料监管机构提供更有效的指导，并为工业设计安全理论。我们描述了纳米材料的高通量合成、表征和生物评估的发展将如何克服其中的许多障碍，从而为有效但安全设计的纳米材料的计算设计制定明确定义的路线图。