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- W4383872631 abstract "Although fentanyl and a small number of derivatives used for medical or veterinary procedures are well characterized, physiochemical properties have not been determined for many of the newer fentanyl analogs. Partition coefficients (Log P) were determined for 19 fentalogs using the shake-flask method and liquid chromatography-tandem mass spectrometry (LC-MS/MS). Experimentally determined partition coefficients were compared with computationally derived data using six independent software sources (ACD/LogP, LogKOWWIN v 1.69, miLogP 2.2, OsirisP, XLOGP 3.0, ALogPS 2.1). Fentalogs with a wide variety of structural modifications were intentionally selected, yielding Log P values ranging from 1.21 to 4.90. Comparison of experimental and computationally derived Log P values were highly correlated (R2 0.854-0.967). Overall, substructure-based modeling using fragmental methods or property-based topological approaches aligned more closely with experimentally determined Log P values. LC-MS/MS was also used to estimate pKa values for fentalogs with no previously reported data. Lipophilicity and pKa are important considerations for analytical detection and toxicological interpretation. In silico methods allow the determination of physicochemical information prior to certified reference materials being readily available for in vitro or in vivo studies. Computationally derived data can provide insight regarding physiochemical characteristics of future fentalogs and other classes of synthetic analogs that have yet to emerge." @default.
- W4383872631 created "2023-07-12" @default.
- W4383872631 creator A5006328539 @default.
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- W4383872631 date "2023-07-11" @default.
- W4383872631 modified "2023-10-17" @default.
- W4383872631 title "Lipophilicity of fentalogs: Comparison of experimental and computationally derived data" @default.
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- W4383872631 doi "https://doi.org/10.1111/1556-4029.15324" @default.
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