While the use of engineered nanomaterials (ENMs) is expanding to various applications and commercial products, public concerns are raising on their potential hazards to the exposed humans. Dermal absorption is the principal entry route for ENMs derived from various consumer products whose direct contacts with skin are often inevitable. Rapid nanosafety assessment of ENMs at their early development stage is imperative. However, classical toxicological investigations of ENMs on a case-by-case basis are time-consuming and labor-intensive. By contrast, in silico nanosafety assessment based on computational toxicology is an area of growing interest as it has great potential to facilitate the rapid and sustainable development of ENMs and demonstrates continuous improvement with evolving computational techniques and databases. This review is committed to proving a systematic insight into the ENM biokinetics and toxicity at the nano-skin interfaces as well as a comprehensive view of current in silico modeling and simulation tools in predicting the fate and toxicity of ENMs under the dermal exposure scenario. Here, we have thoroughly reviewed the key molecular events (dermal uptake and distribution, biotransformation at the relevant interfaces, and nano-cell interactions) that may trigger/mitigate toxic effects of ENMs. We have also demonstrated how in silico modeling tools, i.e. molecular dynamics, molecular docking, (quantitative) structure-activity relationship, grouping and read-across, can be developed and employed to model or predict the quantitative nanostructure (physicochemical properties) − toxicity relationships or to elucidate the toxicity-related molecular mechanisms. Finally, we have discussed the current challenges and future perspectives in this ground-breaking field.

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