Acute oral systemic toxicity

This file contains the MATLAB code and data to reproduce the QSAR models proposed in the following manuscript: D. Ballabio, F. Grisoni, V. Consonni, R. Todeschini, Integrated QSAR models to predict acute oral systemic toxicity, Molecular Informatics, available on line (https://doi.org/10.1002/minf.201800124). The ICCVAM Acute Toxicity Workgroup (U.S. Department of Health and Human Services), in collaboration with the U.S. Environmental Protection Agency (U.S. EPA, National Center for Computational Toxicology), coordinated the “Predictive Models for Acute Oral Systemic Toxicity” collaborative project to develop in silico models to predict acute oral systemic toxicity for filling regulatory needs. In this framework, new Quantitative Structure-Activity Relationship (QSAR) models for the prediction of very toxic (LD50 lower than 50 mg/kg) and nontoxic (LD50 greater than or equal to 2,000 mg/kg) endpoints were developed, as described in this study. Models were developed on a large set of chemicals (8992), provided by the project coordinators, considering the five OCED principles for QSAR applicability to regulatory endpoints.

Conditions and warranty
The dataset is freeware and may be used if proper reference is given to the authors. Please, refer to the following paper:
D. Ballabio, F. Grisoni, V. Consonni, R. Todeschini, Integrated QSAR models to predict acute oral systemic toxicity, Molecular Informatics, available on line (https://doi.org/10.1002/minf.201800124)

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Fill in the following form. Your personal data will be used only for notification via email of new releases of the dataset and will not be communicated to external third parties. Once the form has been submitted, open the rar file and extract the files. Have a look to the readme.txt file for further details.