title: Equations for water-triolein partition coefficients for neutral species; comparison with other water-solvent partitions, and environmental and toxicological processes.
abstract: Linear free energy relationships, LFERs, have been constructed for water-triolein partition coefficients for neutral species. It is shown that separate equations are required for wet and dry triolein. From a comparison of the equation coefficients for water-wet triolein with those for 52 other water-solvent systems it is shown that there is little correspondence between triolein and any of the 52 other solvents - only the water-isopropyl myristate system is close to the water-wet triolen system. A comparison of equation coefficients for the water-wet triolein system with LFER coefficients of 16 environmentally important processes shows that wet triolein is not a suitable model for any of the processes, although a number of other water-solvent systems are possible models for some of the environmental processes. A comparison of LFER coefficients with those of 17 aqueous toxicological processes reveals that most of the water-solvent systems, including water-wet triolein, will be poor models for any of the toxicological systems, but the water-lower alcohol systems show promise as models for a number of the toxicological systems. Our method of comparison of coefficients for LFERs that have exactly the same independent variables can be extended to various other types of system.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon St, London WC1H 0AJ, UK. Electronic address: m.h.abraham@ucl.ac.uk.
authors.forename: Michael H
authors.initials: MH
authors.lastname: Abraham
authors.affiliation: Department of Chemistry, 1155 Union Circle Drive #305070, University of North Texas, Denton, TX 76203-5017, USA. Electronic address: bill.acree@unt.edu.
authors.forename: William E
authors.initials: WE
authors.lastname: Acree
mesh_terms: D054750:Ecotoxicology; D004777:Environment; D006801:Humans; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014304:Triolein / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water; D014304:Triolein
keywords: Compound descriptors; Linear free energy relationship; Partition coefficients; Triolein