biostudies-literatureQiao JQNational Natural Science Foundation of China2270https://www.ebi.ac.uk/biostudies/studies/S-EPMC10005301biostudies-literatureUnknown28(5)The <i>n</i>-octanol-water partition coefficient (log<i>P</i>) is an important physicochemical parameter which describes the behavior of organic compounds. In this work, the apparent <i>n</i>-octanol/water partition coefficients (log<i>D</i>) of basic compounds were determined using ion-suppression reversed-phase liquid chromatography (IS-RPLC) on a silica-based C18 column. The quantitative structure-retention relationship (QSRR) models between log<i>D</i> and log<i>k</i>_w (logarithm of retention factor corresponding to 100% aqueous fraction of mobile phase) were established at pH 7.0-10.0. It was found that log<i>D</i> had a poor linear correlation with log<i>k</i>_w at pH 7.0 and pH 8.0 when strongly ionized compounds were included in the model compounds. However, thMolecules (Basel, Switzerland)Prediction of the <i>n</i>-Octanol/Water Partition Coefficients of Basic Compounds Using Multi-Parameter QSRR Models Based on IS-RPLC Retention Behavior in a Wide pH Range.PMC1000530121577057218740659164310522176085Liang CLiu XLLian HZWang JMao LQiao JQfalsePrediction of the <i>n</i>-Octanol/Water Partition Coefficients of Basic Compounds Using Multi-Parameter QSRR Models Based on IS-RPLC Retention Behavior in a Wide pH Range.The <i>n</i>-octanol-water partition coefficient (log<i>P</i>) is an important physicochemical parameter which describes the behavior of organic compounds. In this work, the apparent <i>n</i>-octanol/water partition coefficients (log<i>D</i>) of basic compounds were determined using ion-suppression reversed-phase liquid chromatography (IS-RPLC) on a silica-based C18 column. The quantitative structure-retention relationship (QSRR) models between log<i>D</i> and log<i>k</i>_w (logarithm of retention factor corresponding to 100% aqueous fraction of mobile phase) were established at pH 7.0-10.0. It was found that log<i>D</i> had a poor linear correlation with log<i>k</i>_w at pH 7.0 and pH 8.0 when strongly ionized compounds were included in the model compounds. However, th2023-01-01T00:00:00Z2023 Feb2025-04-26T07:59:59.927Z2024-11-13T20:13:22.875ZS-EPMC100053013690351210.3390/molecules28052270