Title: Prediction of acute rodent toxicity on the basis of chemical structure and physicochemical similarity
Authors: RAEVSKY OlegGRIGOR¿EV VeniaminLIPLAVSKAYA EkaterinaWORTH Andrew
Citation: MOLECULAR INFORMATICS no. 30 p. 267-275
Publication Year: 2011
JRC N°: JRC61740
ISSN: 1868-1743
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC61740
DOI: 10.1002/minf.201000145
Type: Articles in periodicals and books
Abstract: A development of the Arithmetic Mean Toxicity (AMT) approach is presented in this article. Twenty six physicochemical descriptors calculated by the program HYBOT and also molecular weight and lipophilicity were included in the selection procedure of structural and physicochemical neighbours. Toxicity calculations of 906 chemicals from the REACH Pre-Registration Substance (PRS) list were carried out with the application of six nearest structural neighbours and three pairs of structural/physicochemical neighbours. on the basis of molecular polarizability, sum of negative atomic charges in a molecule, sum of H-bond acceptor and donor factors and octanol-water partition coefficient. The best prediction results were obtained in the case of the application of three pair structural neighbours (each pair contains one chemical with more and one chemical with less descriptor values). The prediction of target chemical- toxicity as the mean arithmetic toxicity value of nearest structural and physicochemical neighbours can be considered a stable platform for the read-across procedure of properties (toxicity) between analogues. Traditionally, analogues would be selected by expert judgement, but increasingly the availability of large databases and the application of nearest neighbour approaches such as the AMT approach provide a means of automating such assessments.
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