Computational approaches to the identification of suspect toxic molecules

doi:10.1016/0378-4274(88)90032-X

Toxicology Letters

Volume 43, Issues 1–3, October 1988, Pages 257-276

https://doi.org/10.1016/0378-4274(88)90032-X Get rights and content

Abstract

We have presented computational approaches that can be used for the relatively rapid identification of suspect toxigens, including carcinogens, in two different classes of compounds: (a) halogenated olefins and epoxides, and (b) substituted dibenzo-p-dioxins. A common element in these approaches is the key role played by the molecular electrostatic potential. It is applied in two different ways, however; it is used to assess the reactivity of a specific site in the case of the epoxides, and for the dibenzo-p-dioxins the focus is on the overall pattern of negative regions above the molecular plane. While we are continuing to develop and refine both types of analysis, especially that related to the dibenzo-p-dioxins, the results obtained so far are encouraging, and indicate that these can be regarded as useful screening techniques for identifying compounds that require further and more exhaustive investigation.

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View full text

Computational approaches to the identification of suspect toxic molecules

Abstract

Adv. Quantum Chem.

Biochem. Pharmacol.

Chem. Biol. Interact.

Biochem. Biophys. Res. Commun.

Curr. Top. Cell. Regul.

Biochim. Biophys. Acta

Biochem. Pharmacol.

Biochem. Pharmacol.

Chem. Biol. Interact.

Chem. Phys. Lett.

Arch. Biochem. Biophys.

Toxicol. Appl. Pharmacol.

Toxicol. Appl. Pharmacol.

Models for chemical reactivity

Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena

Environ. Hlth Persp.

Assessment of Health Risk from Organics in Drinking Water

Identification and Analysis of Organic Pollutants in Water

Oncogenic response of rat skin, lungs and bones to vinyl chloride

Cancer Res.

Recent findings on the carcinogenicity of chlorinated olefins

Environ. Hlth Persp.

Neoplastic risk among workers exposed to vinyl chloride

Ann. N.Y. Acad. Sci.

Studies update vinyl chloride hazards

Chem. Eng. News

IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals

Mutagenic and alkylating metabolites

Arch. Toxicol.

Chemical structure and carcinogenicity relationships of some chloroalkene oxides and their parent olefins

Cancer Res.

Possible mechanism of carcinogenic action of vinyl chloride

Ann. N.Y. Acad. Sci.

Metabolism of halogenated ethylenes

Environ. Hlth Persp.

Covalent binding of carcinogen trichloroethylene to hepatic microsomal proteins and to exogenous DNA in vitro

Cancer Res.

Quantum chemical studies of model cytochrome P-450 hydrocarbon oxidation mechanisms. 1. A MINDO/3 study of hydroxylation and epoxidation pathways for methene and ethylene

J. Amer. Chem. Soc.

A study of the reactive properties of the chlorinated ethylenes

Rates of reactions of ozone with chlorinated and conjugated olefins

J. Amer. Chem. Soc.

Synthese und Stabilität von 2,3-Dichloroxiranen

Liebigs Ann. Chem.

Chemical reactivity, biotransformation, and toxicity of polychlorinated aliphatic compounds

CRC Crit. Rev. Toxicol.

Comparitive study of the excretion of Fujiwara reaction-positive substances in urine of humans and rodents given trichloro- or tetrachloro-derivatives of ethane and ethylene

Br. J. Ind. Med.

Epoxide-nucleophile interactions: acid-catalyzed reaction of ethylene with water

The catalytic effect of hydrogen bonding upon epoxide ring opening

Mechanistic studies of arene oxide and diol epoxide rearrangement and hydrolysis reactions

J. Amer. Chem. Soc.

Calculated properties of some possible vinyl chloride metabolites

Int. J. Quantum Chem.

Some reactive properties of chlorooxirane, a likely carcinogenic metabolite of vinyl chloride

Int. J. Quantum Chem.

Reactive properties of trans-dichlorooxirane in relation to the contrasting earcinogenicities of vinyl chloride and trans-dichloroethylene

Int. J. Quantum Chem.

Enzyme action in structurally restricted systems

Enzymologia

Long-range energy continua in the living cell: protochemical considerations

Enzyme topology of intraceilular membranes

Annu. Rev. Biochem.