Aromatic Compounds Aquatic Toxicity QSAR Using Molecular Quantum Similarity Measures
- 1 October 1999
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 10 (5) , 401-422
- https://doi.org/10.1080/10629369908039109
Abstract
Molecular Quantum Similarity is discussed to be a satisfactory chemical tool to develop QSARs for the toxicity of aromatic narcotic pollutants to fish Poecilia reticulata. The method is presented as a possible alternative to the use of classical 2D QSAR descriptors, such as logP, Hammett's sigma, or HOMO and LUMO energies, and it is based upon the information extracted from the quantitative similarity measures between the overall molecular pairs of the studied set. A systematic study of medium size homogeneous sets is performed, and finally an analysis of the full set is carried out. In all cases, satisfactory prediction models are achieved using few parameters. The stability and reliability of QSARs are tested by cross-validation, randomisation and real prediction.Keywords
This publication has 26 references indexed in Scilit:
- Quantitative Structure−Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic PollutantsJournal of Chemical Information and Computer Sciences, 1998
- Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL ModelJournal of Chemical Information and Computer Sciences, 1998
- Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotationsJournal of Computational Chemistry, 1997
- Structure‐Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity IndicesQuantitative Structure-Activity Relationships, 1997
- Application of Molecular Quantum Similarity to QSARQuantitative Structure-Activity Relationships, 1997
- Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive ValuesJournal of Chemical Information and Computer Sciences, 1995
- Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)Journal of Mathematical Chemistry, 1995
- Effets de trois insecticides (Lindane, fenthion et carbaryl): Toxicité aiguë sur quatre espèces d'invertébrés limniques; toxicité chronique chez le mollusque pulmonéLymneaEnvironmental Pollution, 1979
- Inhomogeneous Electron GasPhysical Review B, 1964
- The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matricesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959