QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Andrey A Toropov; Emilio Benfenati

doi:10.1016/j.bmcl.2005.12.085

QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Bioorg Med Chem Lett. 2006 Apr 1;16(7):1941-3. doi: 10.1016/j.bmcl.2005.12.085. Epub 2006 Jan 25.

Authors

Andrey A Toropov¹, Emilio Benfenati

Affiliation

¹ Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Via Eritrea 62, 20157 Milan, Italy. aatoropov@yahoo.com

PMID: 16442289
DOI: 10.1016/j.bmcl.2005.12.085

Abstract

Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s(1), 2p(2) and 3d(10)) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

Publication types

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

MeSH terms

Animals
Models, Theoretical*
Monte Carlo Method
Pesticides / chemistry
Pesticides / toxicity
Quail
Quantitative Structure-Activity Relationship
Toxicity Tests*

Substances

Pesticides