{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Qiao JQ"],"funding":["National Natural Science Foundation of China"],"pagination":["2270"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10005301"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["28(5)"],"pubmed_abstract":["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><sub>w</sub> (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><sub>w</sub> at pH 7.0 and pH 8.0 when strongly ionized compounds were included in the model compounds. However, th"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["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."],"pmcid":["PMC10005301"],"funding_grant_id":["21577057","21874065","91643105","22176085"],"pubmed_authors":["Liang C","Liu XL","Lian HZ","Wang J","Mao L","Qiao JQ"],"additional_accession":[]},"is_claimable":false,"name":"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.","description":"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><sub>w</sub> (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><sub>w</sub> at pH 7.0 and pH 8.0 when strongly ionized compounds were included in the model compounds. However, th","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2025-04-26T07:59:59.927Z","creation":"2024-11-13T20:13:22.875Z"},"accession":"S-EPMC10005301","cross_references":{"pubmed":["36903512"],"doi":["10.3390/molecules28052270"]}}