Modern computer-based methods of toxicology and safety assessment are built on the assumption that there is a correlation between the chemical structure of a compound and its properties, including biological activity. Computer methods are becoming an increasingly important tool offering both financial and business benefits. They enable significant cost reduction resulting from greater efficiency – large sets of substances can be analyzed in a shorter time. Moreover, alternative methods fulfill the condition described in the REACH Regulation (EC 1907/2006) regarding reducing unnecessary animal testing.