Structure activity relationships carcinogenicity studies

Benigni R, Giuliani A. Quantitative structure-activity relationship (QSAR) studies of mutagens and carcinogens. Med Res Rev 1996 16 267-84. 

Klopman, G. and Raychaudhury, C. (1990). Vertex Indices of Molecular Graphs in Structure-Activity Relationships A Study of the Convulsant-Anticonvulsant Activity of Barbiturates and the Carcinogenicity of Unsubstituted Polycyclic Aromatic Hydrocarbons. J. Chem. Inf ComputSci.,30,12-19. 

Lewis DF, Ioannides C, Parke DV. A quantitative structure-activity relationship (QSAR) study of mutagenicity in several series of organic chemicals likely to be activated by cytochrome P450 enzymes. Teratogen Carcinogen Mutagen 2003 (Suppl)l 187-93. 

Mopman, G. and Raychaudhury C. (1990) Vertex indices of molecular graphs in structure-activity relationships a study of the convulsant— anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons. /. Chem. Inf. Comput. Sci., 30, 12-19. 

Although traditional octanol/water distribution coefficients are still widely used in quantitative structure-activity relationships (QSAR) and in ADME/ pharmacokinetic (PK) studies, alternatives have been proposed. To cover the variability in biophysical characteristics of different membrane types, a set of four solvents has been suggested - sometimes called the critical quartet [49-51], The 1,2-dichloroethane (DCE)/water system has been promoted as a good alternative to alkane/water due to its far better dissolution properties [50, 51], but it may be used only rarely due to its carcinogenic properties. 

R. Benigni, Structure-activity relationship studies of chemical mutagens and carcinogens Mechanistic investigations and prediction approaches. Chem. Rev. 105, 1767-1800 (2005)... 

R. Benigni, C. Andreoli, and A. Giuliani, in QSAR Quantitative Structure-Activity Relationships in Drug Design, J. L. Fauchere, Ed., Alan R. Liss, New York, 1989. Structure-Activity Studies of Chemical Carcinogens in Non-generic Sets of Compounds. 

Apart from toxicity tests involving the use of live animals, there are other ways of evaluating the toxic properties of chemicals that stem from an understanding of their mode of action. For example, the Ames test aids in the identification of substances that act as carcinogens or mutagens in mammals. Also, the study of the relationship between structure and toxicity (i.e., quantitative structure-activity relationships or QSARs) can provide support for the identification of toxic substances. These approaches will become more viable as molecular mechanisms of toxicity become better known, and they can lead to an understanding of the molecular characteristics that cause a chemical to interact adversely with cellular macromolecules. 

Structure-activity relationship (SAR) suggesting carcinogenic risk Evidence of preneoplastic lesions in repeated dose toxicity studies and... 

Vendrame, R., Braga, R.S., Takahata, Y. and Galvao, D.S. (1999). Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Molecular Descriptors with Principal Component Analysis and Neural Network Methods. J.Chem.lnf. Comput.Sci.,39,1094-1104. 

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