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Main Title Electronic Factor in QSAR: MO-Parameters, Competing Interactions, Reactivity and Toxicity.
Author Mekenyan, O. G.; Veith, G. D.;
CORP Author Environmental Research Lab.-Duluth, MN. ;Burgas Univ. of Technology (Bulgaria). Dept. of Physical Chemistry.
Publisher c1994
Year Published 1994
Report Number EPA/600/J-94/362;
Stock Number PB94-209681
Subjects Structure-activity relationships; Toxicity; Electrons; Chemical reactivity; Energy; Theoretical models; Reprints; QSAR(Quantitative structure-activity relationships); Quantitative structure-activity relationships
Holdings
Library   Call Number Additional Info Location Date Modified
NTIS PB94-209681 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 11/11/1994
Collation 18p
Abstract Reactive chemicals pose unique problems in the development of structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology. Models of the stereoelectronic interactions of reactive toxicants with biological systems require formulation of parameters that quantify the electronic structure of the chemicals. A review of early approaches to modeling reactivity is presented in this work, with emphasis on the generalized polyelectronic perturbation theory. Applications of generalized polyelectronic perturbation theory (GPPT) are demonstrated with QSARs for predicting toxicity of soft electrophiles and proelectrophiles using superdelocalizability and the charges on frontier orbitals. Prediction of toxicity for hard electrophiles such as organophosphates require atomic charges and bond orders in the QSAR. Special considerations for the orthogonality of factors and for the classification of reactive chemicals are reviewed. (Copyright (c) 1994 Gordon and Breach Science Publishers S.A.)
Supplementary Notes Pub. in SAR and QSAR in Environmental Research, v2 p129-143 1994. Presented at the International Workshop on QSAR in Environmental Toxicology (5th), Duluth, MN., July 19-23, 1992. Prepared in cooperation with Burgas Univ. of Technology (Bulgaria). Dept. of Physical Chemistry.
NTIS Title Notes Journal article.
Title Annotations Reprint: Electronic Factor in QSAR: MO-Parameters, Competing Interactions, Reactivity and Toxicity.
Category Codes 57Y; 99F
NTIS Prices PC A03/MF A01
Primary Description 600/03
Document Type NT
Control Number 428724295
Cataloging Source NTIS/MT
Origin NTIS
Type CAT