Abstract:
:A method has been developed for the estimation of the distribution coefficient (D), which considers the microspecies of a compound. D is calculated from the microscopic dissociation constants (microconstants), the partition coefficients of the microspecies, and the counterion concentration. A general equation for the calculation of D at a given pH is presented. The microconstants are calculated from the structure using Hammett and Taft equations. The partition coefficients of the ionic microspecies are predicted by empirical equations using the dissociation constants and the partition coefficient of the uncharged species, which are estimated from the structure by a Linear Free Energy Relationship method. The algorithm is implemented in a program module called PrologD.
journal_name
J Pharm Scijournal_title
Journal of pharmaceutical sciencesauthors
Csizmadia F,Tsantili-Kakoulidou A,Panderi I,Darvas Fdoi
10.1021/js960177ksubject
Has Abstractpub_date
1997-07-01 00:00:00pages
865-71issue
7eissn
0022-3549issn
1520-6017pii
S0022-3549(15)50336-5journal_volume
86pub_type
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