In Silico Models for Predicting Acute Systemic Toxicity

Ivanka Tsakovska; Antonia Diukendjieva; Andrew P Worth

doi:10.1007/978-1-0716-1960-5_12

In Silico Models for Predicting Acute Systemic Toxicity

Methods Mol Biol. 2022:2425:259-289. doi: 10.1007/978-1-0716-1960-5_12.

Authors

Ivanka Tsakovska¹, Antonia Diukendjieva², Andrew P Worth³

Affiliations

¹ Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria. itsakovska@biomed.bas.bg.
² Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria.
³ European Commission, Joint Research Centre (JRC), Ispra, Italy.

PMID: 35188637
DOI: 10.1007/978-1-0716-1960-5_12

Abstract

In this chapter, we give a brief overview of the regulatory requirements for acute systemic toxicity information in the European Union, and we review structure-based computational models that are available and potentially useful in the assessment of acute systemic toxicity. Emphasis is placed on quantitative structure-activity relationship (QSAR) models implemented by means of a range of software tools. The most recently published literature models for acute systemic toxicity are also discussed, and perspectives for future developments in this field are offered.

Keywords: Acute systemic toxicity; Databases; In silico models; LD50; Organ-specific toxicity; QSAR; Regulatory context.

Publication types

Review
Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation
European Union
Quantitative Structure-Activity Relationship*
Software*