Structure-toxicity models

Devillers J, Pham-Delegue MH, Decourtye A, Budzinski H, Cluzeau S, Maurin G. Structure-toxicity modeling of pesticides to honey bees. SAR QSAR Environ Res 2002 13 641-8. 

A well-defined endpoint is essential for the establishment of an accurate QSAR. Thus, in deriving an aquatic structure-toxicity model, it is important to select the toxicity data obtained from standardized laboratory tests. For this reason LC50 (or EC50) values (i.e., the concentrations that are lethal, or effective, to 50% of the organisms tested) are preferentially used, since they give... 

Devillers, J., Chambon, P. and Zakarya, D. (1987) A predictive structure-toxicity model with Daphnia magna. Chemosphere, 16, 1149-63. 

Veith, G.D. and Broderius, S.J. 1987. Structure-toxicity model fortype (II) narcotic chemistry. In QSAR in Environmental Toxicology - II, Kaiser, K.L.E. (Ed.), D. Reidel Publ. Co., Dordrecht, Holland, pp. 385-391. 

Benigni R, Richard AM. Quantitative structure-based modeling applied to characterization and prediction of chemical toxicity. Methods 1998 14 264-76. 

TOPKAT Quantitative structure toxicity relationship (QSTR) models for assessing various measures of toxicity... 

Dillingham, E.O., Mast, R.W., Bass, G.E., and Autian, J. Toxicity of methyl- and halogen-substituted alcohols in tissue culture relative to structure-activity models and acute toxicity in mice, J. Pharm. Sci., 62(l) 22-30, 1973. 

There is also some similarity, not very obvious from two dimensional structures, between models of these molecules and of the toxic components (Figure 4 A,B) isolated from toxaphene by Casida s group (17) This is to be expected from insect crossresistance patterns and similarities in the poisoning syndrome produced by the three types of compound ... 

D. V. Parke, C. loannides, and D. F. V. Lewis, in Toxicology in Europe in the Year 2000. FEST Supplement, C. M. Hodel, Ed., Elsevier, Amsterdam, 1986, pp. 14-19. Structure-Activity Models for Toxicity Testing. 

Laurence, W.H., Bas, G.E., Purcell, W.P., Autian, J. (1972) Use of mathematical models in the study of structure-toxicity relationships of dental compounds I. Esters of acrylic and methylacrylic acids. J. Dent. Res. 51, 526-535. 

Gombar, V.K., Enslein, K. and Blake, B.W. (1995). Assessment of Developmental Toxicity Potential of Chemicals by Quantitative Structure-Toxicity Relationship Models. Chemosphere, 31, 2499-2510. 

Often it is possible to replace a toxicity test with an alternative methodology, especially when cellular or mechanistic studies are undertaken. Tissue in laboratory culture, microorganisms, or lower invertebrates can also be used in place of whole animal studies. In the case of screening tests, there now exists a broad variety of quantitative structure-activity models that can predict and... 

Gombar VK, Enslein K, Blake BW. Assessment of developmental toxicity potential of chemicals by quantitative structure-toxicity relationship models. Chemo-sphere 1995 31 2499-510. 

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