Carcinogenicity structure

Because of the large number of dyestuffs and the fact that most of these colorants have not been tested for carcinogenicity, structure-activity theory may help predict possible candidates Tor study. 

Anti-carcinogenic structure modification by fluorine-substitution in azapoly-cyclic aromatica 00YZ1373. 

Suitable analyses of non-DNA-reactive chemicals and of DNA-reactive chemicals that do not bind covalently to DNA require knowledge or postulation of the probable mode or modes of action of closely related carcinogenic structural analogs (e.g., receptor-mediated, cytotoxicity-related). Then examination of the physical-chemical and biochemical properties of the agent may provide the rest of the information needed to assess the likelihood of the agent s activity by the mode of action. 

OXIRANES STRUCTURE AND PROPERTIES, INCLUDING SPECTRA 5.05.2.1 Carcinogenicity and Some Physical Properties... 

Pesticides include the broad categories of insecticides, fungicides, rodenticides, and herbicides. Insecticides in common use fall into three categories. The chloroinsec-ticides have chlorine in their structure. They are less soluble than the other insecticide forms and much less biodegradable (i.e., more persistent). While they are less acutely toxic, several have been identified as potential carcinogens. Carbamatea are a relatively new form of pesticide. They are less persistent and less... 

Ashby, J., and D. Paton (1993). The Influence of Chemical Structure on the Extent and Sites of Carcinogenesis for 522 Rodent Carcinogens and 55 Different Human Carcinogen Estytosurts."Mutation Research 286, 3-74. 

There are numerous methods available to identify the potential for chemicals to cause both healtli conditions and adverse effects on tlie eiiviroiiment. These can include, but are not limited to, toxicology, epidemiology, molecular and atomic structural analysis, MSDS sheets, engineering approaches to problem solving, fate of chemicals, and carcinogenic versus non-carcinogenic healtli hazards... 

Although many of the aromatic compounds based on benzene have pleasant odors, they are usually toxic, and some are carcinogenic. Volatile aromatic hydrocarbons are highly flammable and burn with a luminous, sooty flame. The effects of molecular size (in simple arenes as well as in substituted aromatics) and of molecular symmetry (e.g., xylene isomers) are noticeable in physical properties [48, p. 212 49, p. 375 50, p. 41]. Since the hybrid bonds of benzene rings are as stable as the single bonds in alkanes, aromatic compounds can participate in chemical reactions without disrupting the ring structure. 

Chromium, (ri6-benzene)tricarbonyl-stereochemistry nomenclature, 1,131 Chromium complexes, 3,699-948 acetylacetone complex formation, 2,386 exchange reactions, 2,380 amidines, 2,276 bridging ligands, 2,198 chelating ligands, 2,203 anionic oxo halides, 3,944 applications, 6,1014 azo dyes, 6,41 biological effects, 3,947 carbamic acid, 2,450 paddlewheel structure, 2, 451 carboxylic acids, 2,438 trinuclear, 2, 441 carcinogenicity, 3, 947 corroles, 2, 874 crystal structures, 3, 702 cyanides, 3, 703 1,4-diaza-1,3-butadiene, 2,209 1,3-diketones... 

Benzo[a]pyrene, a molecule with five, fused, hexagonal rings, is among the most carcinogenic of the polycyclic aromatic hydrocarbons (PAHs). Such biological activity may be related to the electronic structure of benzo[a]pyrene and its metabolites. Ionization energies of these molecules therefore have been investigated with photoelectron spectroscopy [28]. 

Genotoxicity—A specific adverse effect on the genome of living cells that, upon the duplication of affected cells, can be expressed as a mutagenic, clastogenic or carcinogenic event because of specific alteration of the molecular structure of the genome. 

Enslein, K. An overview of structure-activity relationships as an alternative to testing in animals for carcinogenicity, mutagenicity, dermal and eye irritation, and acute oral toxicity. Toxicol Industrial Health 1988 4 479-98. 

Gamage NU, Duggleby RG, Barnett AC, Tresillian M, Latham CF, Liyou NE, et al. Structure of a human carcinogen-converting enzyme, SULTIAI. / Biol Chem 2003 278 7655-62. 

A Russian expert system, PASS (prediction of activity spectra for substances) [84], uses substructural descriptors called multilevel neighborhoods of atoms [85] to predict over 900 different pharmacological activities from molecular structure. These activities include a number of toxicity end points such as carcinogenicity, mutagenicity, teratogenicity, and embryotoxicity. The accuracy of prediction has been shown [86] to range from about 85% to over 90%. One-off predictions can be obtained free of charge on the PASS website [84]. 

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

Contrera JF, Matthews EJ, Benz RD. Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices. Regul Toxicol Pharmacol 2003 38 243-59. 

Cunningham AR, Klopman G, Rosenkrantz HS. Identification of structural features and associated mechanisms of action for carcinogens in rats. Mut Res Fund Mol Mech Mut 1998 405 9-28. 

Woo Y-T, Lai DY, Argus ME, Arcos JC. Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals. Toxicol Lett 1995 79 219-28. 

Richard AM. Structure-based methods for predicting mutagenicity and carcinogenicity are we there yet Mut Res Fund Mol Mech Mut 1998 400 493-507. 

If a-hydroxylation of NPYR is its mechanism of activation, one would expect the formation of carcinogen-DNA adducts containing a 4-oxobutyl- or related residue. Adducts have been isolated from the liver RNA of NPYR treated rats, but their structures have not been determined (25). Carcinogen DNA adducts have also been isolated from cultured human esophagus, colon, and bronchus (26, 27, 28). 

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