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Linear solvation energy relationships using Abraham solute descriptors (ASD-LSERs) have achieved remarkable success in characterizing such complex biological and environmental partitioning systems. However, the limited availability of high-quality experimental descriptors, particularly for structurally complex compounds, hinders their practical application and further constrains the accuracy of descriptor predictive models. Here, we propose a linear solvation energy relationship (4SD-LSER) using descriptors derived from logarithmic n-hexadecane\u2013air, n-octanol\u2013air, and water\u2013air partition coefficients, along with the topological McGowan molar volume. To evaluate its performance, 1,849 experimental partition coefficients for 779 neutral compounds across 12 biologically and environmentally relevant systems were compiled. The 4SD-LSER was calibrated and exhibited good descriptive power for these systems. Remarkably, when combined with appropriate fragment-based or machine learning-based descriptor prediction approaches, the 4SD-LSER achieved prediction errors largely within \u00b10.5 log units for structurally simple compounds and within \u00b11.0 log unit for more complex compounds (e.g., pesticides, pharmaceuticals, and flame retardants), exhibiting state-of-the-art accuracy, especially for complex compounds. This study demonstrates that models originally developed for well-characterized solvent systems to predict partition coefficients or solvation free energies can be readily extended to biological and environmental systems via LSER. Its performance is poised to improve further with advances in theoretical and machine-learning approaches.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01437","type":"journal-article","created":{"date-parts":[[2026,9,6]],"date-time":"2026-09-06T15:01:33Z","timestamp":1788706893000},"page":"11835-11846","source":"Crossref","is-referenced-by-count":0,"title":["Extending Partition\nCoefficient Predictions from Key\nSolvent Systems to Biological and Environmental Systems via Linear\nSolvation Energy Relationship"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1767-029X","authenticated-orcid":true,"given":"Zheming","family":"Liu","sequence":"first","affiliation":[{"name":"Southeast University , , , ,","place":["Nanjing, Jiangsu, China, 210096"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8545-0590","authenticated-orcid":true,"given":"Yan","family":"Xu","sequence":"additional","affiliation":[{"name":"Southeast University , , , ,","place":["Nanjing, Jiangsu, China, 210096"]},{"name":"Carnegie Mellon University , , 5000 Forbes Avenue , , ,","place":["Pittsburgh, Pennsylvania, United States, 15213-3890"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,6]]},"reference":[{"issue":"1","key":"2026092810073991500_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1021\/es000996d","article-title":"Linear free energy relationships used to evaluate equilibrium\npartitioning of organic compounds","volume":"35","author":"Goss","year":"2001","journal-title":"Environ.\nSci. Technol."},{"key":"2026092810073991500_cit2","volume-title":"Environmental\nOrganic Chemistry","author":"Schwarzenbach","year":"2017","edition":"3rd"},{"issue":"22","key":"2026092810073991500_cit3","doi-asserted-by":"publisher","first-page":"4733","DOI":"10.1021\/es0009065","article-title":"Prediction of soil\nsorption coefficients\nusing a universal solvation model","volume":"34","author":"Winget","year":"2000","journal-title":"Environ.\nSci. Technol."},{"issue":"6","key":"2026092810073991500_cit4","doi-asserted-by":"publisher","first-page":"1064","DOI":"10.1021\/mp800059u","article-title":"Modeling free energies\nof solvation in olive oil","volume":"5","author":"Chamberlin","year":"2008","journal-title":"Mol. 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Rev."},{"issue":"1","key":"2026092810073991500_cit37","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.fluid.2005.04.006","article-title":"Predicting\nthe equilibrium partitioning of organic compounds using just one linear\nsolvation energy relationship (LSER)","volume":"233","author":"Goss","year":"2005","journal-title":"Fluid\nPhase Equilib."},{"key":"2026092810073991500_cit38","doi-asserted-by":"publisher","first-page":"113035","DOI":"10.1016\/j.fluid.2021.113035","article-title":"Empirical\nregressions between system parameters and solute descriptors of polyparameter\nlinear free energy relationships (PPLFERs) for predicting solvent-air\npartitioning","volume":"540","author":"Brown","year":"2021","journal-title":"Fluid Phase Equilib."},{"key":"2026092810073991500_cit39","doi-asserted-by":"publisher","first-page":"465143","DOI":"10.1016\/j.chroma.2024.465143","article-title":"Evaluation\nof the Goss-modified solvation parameter model for the characterization\nof biphasic systems and descriptor assignments","volume":"1730","author":"Poole","year":"2024","journal-title":"J. Chromatogr. A"},{"key":"2026092810073991500_cit40","doi-asserted-by":"publisher","first-page":"460841","DOI":"10.1016\/j.chroma.2019.460841","article-title":"Wayne State\nUniversity experimental descriptor database for use with the solvation\nparameter model","volume":"1617","author":"Poole","year":"2020","journal-title":"J. Chromatogr. A"},{"issue":"3","key":"2026092810073991500_cit41","doi-asserted-by":"publisher","first-page":"433","DOI":"10.1021\/acs.jcim.1c01103","article-title":"Group contribution\nand machine learning approaches\nto predict Abraham solute parameters, solvation free energy, and solvation\nenthalpy","volume":"62","author":"Chung","year":"2022","journal-title":"J. Chem. Inf. 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Technol."},{"issue":"3","key":"2026092810073991500_cit46","doi-asserted-by":"publisher","first-page":"1399","DOI":"10.1021\/es304780a","article-title":"Determination\nof polyparameter linear\nfree energy relationship (pp-LFER) substance descriptors for established\nand alternative flame retardants.","volume":"47","author":"Stenzel","year":"2013","journal-title":"Environ.\nSci. Technol."},{"issue":"6","key":"2026092810073991500_cit47","doi-asserted-by":"publisher","first-page":"2034","DOI":"10.1021\/es702473f","article-title":"Experimental determination\nof LSER parameters for a set of 76 diverse pesticides and pharmaceuticals","volume":"42","author":"Tu\u0308lp","year":"2008","journal-title":"Environ. Sci. 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Cheminf."},{"issue":"5","key":"2026092810073991500_cit52","doi-asserted-by":"publisher","first-page":"973","DOI":"10.1039\/a908853i","article-title":"Theoretical\nprediction of hydrogen bond donor capacity","volume":"2","author":"Platts","year":"2000","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"14","key":"2026092810073991500_cit53","doi-asserted-by":"publisher","first-page":"3115","DOI":"10.1039\/b003026k","article-title":"Theoretical\nprediction of hydrogen bond basicity","volume":"2","author":"Platts","year":"2000","journal-title":"Phys.\nChem. Chem. Phys."},{"issue":"14","key":"2026092810073991500_cit54","doi-asserted-by":"publisher","first-page":"2747","DOI":"10.1039\/b102708p","article-title":"Theoretical\nprediction of the polarity\/polarizability\nparameter \u03c02H","volume":"3","author":"Lamarche","year":"2001","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4","key":"2026092810073991500_cit55","doi-asserted-by":"publisher","first-page":"677","DOI":"10.1039\/b210210b","article-title":"Complementary nature\nof hydrogen bond basicity and\nacidity scales from electrostatic and atoms in molecules properties","volume":"5","author":"Lamarche","year":"2003","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"15","key":"2026092810073991500_cit56","doi-asserted-by":"publisher","first-page":"7564","DOI":"10.1021\/jp044525f","article-title":"The electrostatic\norigin of Abraham\u2019s\nsolute polarity parameter","volume":"109","author":"Arey","year":"2005","journal-title":"J. Phys. Chem. B"},{"issue":"2","key":"2026092810073991500_cit57","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1021\/ci049688f","article-title":"Theoretical prediction\nof the Abraham hydrogen bond acidity and basicity factors from a reaction\nfield method","volume":"45","author":"Cacelli","year":"2005","journal-title":"J. Chem. Inf. Model."},{"issue":"10","key":"2026092810073991500_cit58","doi-asserted-by":"publisher","first-page":"1595","DOI":"10.1039\/b816321a","article-title":"A refined\nmodel for prediction of\nhydrogen bond acidity and basicity parameters from quantum chemical\nmolecular descriptors","volume":"11","author":"Devereux","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4","key":"2026092810073991500_cit59","doi-asserted-by":"publisher","first-page":"956","DOI":"10.1021\/ci900040z","article-title":"Prediction\nof the intrinsic hydrogen bond acceptor strength of organic compounds\nby local molecular parameters","volume":"49","author":"Schwo\u0308bel","year":"2009","journal-title":"J. Chem. 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