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High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling

Chemical ionization plays an important role in many aspects of pharmacokinetic (PK) processes such as protein binding, tissue partitioning, and apparent volume of distribution at steady state (Vd(ss)). Here, estimates of ionization equilibrium constants (i.e., pK(a)) were analyzed for 8,132 pharmace...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Veröffentlicht in:Sci Total Environ
Hauptverfasser: Strope, Cory L., Mansouri, Kamel, Clewell, Harvey J., Rabinowitz, James R., Stevens, Caroline, Wambaugh, John F.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2017
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6055917/
https://ncbi.nlm.nih.gov/pubmed/28964990
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.scitotenv.2017.09.033
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