« Previous AbstractPorous carbon black-polymer composites for volatile organic compound adsorption and efficient microwave-assisted desorption    Next AbstractPrecipitation affects plant communication and defense »

SAR QSAR Environ Res

Title:		QSARs for PBPK modelling of environmental contaminants
Author(s):		Peyret T; Krishnan K;
Address:		"Departement de sante environnementale et sante au travail, Universite de Montreal, Montreal, Canada"
Journal Title:		SAR QSAR Environ Res
Year:		2011
Volume:		22
Issue:		1-Feb
Page Number:		129 - 169
DOI:		10.1080/1062936X.2010.548351
ISSN/ISBN:		1029-046X (Electronic) 1026-776X (Linking)
Abstract:		"Physiologically-based pharmacokinetic (PBPK) models are increasingly finding use in risk assessment applications of data-rich compounds. However, it is a challenge to determine the chemical-specific parameters for these models, particularly in time- and resource-limiting situations. In this regard, SARs, QSARs and QPPRs are potentially useful for computing the chemical-specific input parameters of PBPK models. Based on the frequency of occurrence of molecular fragments (CH(3), CH(2), CH, C, C=C, H, benzene ring and H in benzene ring structure) and exposure conditions, the available QSAR-PBPK models facilitate the simulation of tissue and blood concentrations for some inhaled volatile organic chemicals. The application domain of existing QSARs for developing PBPK models is limited, due to lack of relevant data for diverse chemicals and mechanisms. Even though this approach is conceptually applicable to non-volatile and high molecular weight organics as well, it is more challenging to predict the other PBPK model parameters required for modelling the kinetics of these chemicals (particularly tissue diffusion coefficients, association constants for binding and oral absorption rates). As the level of our understanding of the mechanistic basis of toxicokinetic processes improves, QSARs to provide a priori predictions of key chemical-specific PBPK parameters can be developed to expedite the internal dose-based health risk assessments in data-poor situations"
Keywords:		"Animals Environmental Pollutants/*pharmacokinetics *Models, Biological Models, Chemical *Quantitative Structure-Activity Relationship Risk Assessment Volatile Organic Compounds/*pharmacokinetics;"
Notes:		"MedlinePeyret, T Krishnan, K eng Research Support, Non-U.S. Gov't England 2011/03/11 SAR QSAR Environ Res. 2011 Mar; 22(1-2):129-69. doi: 10.1080/1062936X.2010.548351"