The database «Toxic v.1.1.5.» for acute toxicity and physical-chemical properties of organic substances has been developed. It contains information about 2067 chemical compounds.  

The investigation of influence of the molecular structure of different organic compounds on acute toxicity and physical-chemical properties  has been carried out by 2D simplex representation of molecular structure with help of approaches Random Forest.

Relative influence of some physical-chemical factors on variation of acute toxicity was estimated on the base of QSAR models.