Biomedical Chemistry: Research and Methods, 2018, 1(3), e00066
The 40th Anniversary of the Institute of Physiologically Active Compounds of the Russian Academy of Sciences

QSAR modeling of mammal acute toxicity by oral exposure

O.A. Raevsky*, V.Yu. Grigorev, A.V. Yarkov, O.V. Tinkov

Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia;*e-mail:

Key words: acute oral toxicity; QSAR; HYBOT

DOI: 10.18097/BMCRM00066

The whole version of this paper is available in Russian.

7490 organic compounds exhibiting acute oral toxicity in mice were studied. Regression models with satisfactory statistical characteristics have been created using the original AMP (arithmetic mean property) approach. The best models using the training and test sets were characterized by the squared linear correlation coefficient and the standard deviation of 0.5 and 0.45 (in log(1/LD50) units).

Figure 1. The choice of neighbors in the AMP method. ❋ - analyzed substance, - neighbors.

Table 1. Statistical characteristics of acute toxicity models.


The work was performed within the framework of the State Task for 2018 (topic number 0090-2017-0020).


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