PMID: 8976056Dec 1, 1996Paper

Research to develop a predicting system of mammalian subacute toxicity, (3). Construction of a predictive toxicokinetics model

Chemosphere
T YamaguchiM Matsuo

Abstract

A new predictive toxicokinetics model was developed to estimate subacute toxicity (target organs, severity, etc.) of non-congeneric industrial chemicals, where the chemical structures and physico-chemical properties are only available. Thus, a physiological pharmacokinetics model, which consists of blood, liver, kidney (these were experimentally found as major toxicological targets), muscle and fat compartments, was established to simulate the chemical concentrations in organs/tissues with pharmacokinetic parameters by means of Runge-Kutta-Gill algorithm. The pharmacokinetic parameters, i.e. absorption rate, absorption ratio, hepatic extraction ratio of metabolism and renal clearance were calculated by using separately established Quantitative Structure-Pharmacokinetics Relationship equations. The developed predictive model was then applied to simulations of 43 non-congeneric industrial chemicals. The chemical concentrations in organs/tissues after single oral administration were simulated, and their maximum concentrations (Cmax's) and area under the concentration-time curves (AUC's) were calculated. Fast Inverse Laplace Transform was newly applied for the purpose of simulation of 28-day repeated dose toxicity. Simulated concen...Continue Reading

References

Jan 1, 1977·Journal of Medicinal Chemistry·R A Scherrer, S M Howard
May 1, 1990·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·J C PhillipsG C Hard
Mar 15, 1989·Toxicology and Applied Pharmacology·M L GargasM E Andersen
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Jun 1, 1954·Pharmaceutical bulletin·A FUJITA

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Citations

Mar 11, 2011·SAR and QSAR in Environmental Research·T Peyret, K Krishnan

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