title: Study of organic compounds-water interactions by partition in aqueous two-phase systems.
abstract: Partition coefficients of fourteen organic compounds were determined in 10 or 20 different polymer/polymer aqueous two-phase systems (ATPS) all at physiological pH (0.15M NaCl in 0.01M phosphate buffer, pH 7.4). Solute-specific coefficients characterizing different types of solute-water interactions for the compounds examined were determined by the multiple linear regression analysis. It is shown that (i) the partition behavior for the polar organic compounds is affected not only by dipole-dipole and hydrogen-bond interactions with aqueous environment but, notably, in most cases also by dipole-ion interactions; (ii) it is possible to predict partition behavior for compounds with pre-determined solute-specific coefficients in ATPS with characterized solvent features; and (iii) linear combinations of the solute-specific coefficients for the organic compounds might be useful in the development of quantitative structure-activity relationship (QSAR) analysis to describe their odor detection threshold.
authors.affiliation: Laboratory of Separation and Reaction Engineering, Dpt. de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal. Electronic address: ppalma@fe.up.pt.
authors.forename: Pedro P
authors.initials: PP
authors.lastname: Madeira
authors.forename: Ana
authors.initials: A
authors.lastname: Bessa
authors.forename: Miguel A
authors.initials: MA
authors.lastname: Teixeira
authors.forename: Luís
authors.initials: L
authors.lastname: Álvares-Ribeiro
authors.forename: M Raquel
authors.initials: MR
authors.lastname: Aires-Barros
authors.forename: Alírio E
authors.initials: AE
authors.lastname: Rodrigues
authors.forename: Boris Y
authors.initials: BY
authors.lastname: Zaslavsky
mesh_terms: D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012997:Solvents / Q000737:chemistry; D055672:Static Electricity; D014867:Water / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals; D011108:Polymers; D012997:Solvents; D014867:Water
keywords: Aqueous two-phase partitioning; Ion–dipole interactions; Odor threshold; Organic compounds–water interactions; Solute-specific coefficients