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patrick-poulin@videotron.ca P. Poulin. April, 2007.Distribution Prediction AAPS – November 11, 2009Unified Algorithm for Predicting PartitionCoefficients (PCs) (Kp)Environmental Chemicals and DrugsThe objective was to develop a unified algorithm such that the PCsfor both drugs and environmental chemicals could be predicted.PCs were calculated as the ratio of the sum of free and bound chemical(i.e., nonspecific and specific) in tissue components (intracellular &interstitial spaces) to that in blood (plasma & erythrocyte).A total of 455 PCs (muscle, liver, fat) were calculated for several classesof drugs (n=68) and environmental chemicals (n=80).The level of prediction accuracy is identical to that of the previouslypublished algorithms for specific sub-set of drugs or chemicals.First attempt towards the computation of macro and micro level PCs fordeveloping organ and cellular-based PBPK models for diverse molecules.
patrick-poulin@videotron.ca P. Poulin. April, 2007.Distribution Prediction AAPS – November 11, 2009Comparison of Prediction Methods of DistributionPeyret T, Poulin P, Krishnan K. Toxicological Sciences (2010)MECHANISTICEQUATIONSENVIRONMENTAL CHEMICAL PCsPHARMACEUTICAL PCsTISSUE:AIR BLOOD:AIR BLOOD:AIR TISSUE:BLOOD TISSUE:PLASMA UNBOUNDALL VOCsLIPOPHILICVOCsHYDROPHILICVOCsPoulin & Krishnan (1996) A X X X XCONTAMINANTS BASES ACIDS, NEUTRALS,ZWITERRIONSHaddad et al. (2000) BXPoulin & Theil (2002) C X X XRodgers et al. (2005) DXRodgers & Rowland (2006) EXSchmitt (2008) F X XSUGGESTED UNIFIEDALGORITHMX X X X X XA: Toxicol Appl Pharmacol 136: 126-130 and 131-137.B: Chemosphere 40: 839-843..C: J Pharm Sci 91:129-156.D: Pharm Res 24:918-933.E: J Pharm Sci 95:1238-1249.F: Toxicol In Vitro 22: 457-67
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Page 33: ReferencesPoulin P, Theil FP. 2002.

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