In recent decades there has been a rapid growth in the variety of substances and their purposes of use. We can find, for example, a wide range of new pesticides and new psychoactive substances. However, in both cases, behavior in the body is often not well understood. It generates doubts and uncertainties regarding the risk to those who consume them. In this work, we have used in-silico studies to gather information about the toxic behavior of these substances. We have applied theoretical methods to evaluate trends that can help to understanding of how these substances act on the human body, and evaluate the data by applying multivariate statistical analysis. Results showed that in-silico approach is a good way to foresee these properties since it is reliable and reproducible. Finally, these methods may be an alternative to drive public policies for unknown or little-knowledge substances.