Estimation of octanol-water partition coefficients from a molecular similarity parameter.
For 1966 compounds for which experimental values of the octanol-water partition coefficient (as logKow) were known, the value of an intermolecular similarity parameter, S, was computed for all 3,863,190 possible pairs. The S parameter differs from those most often used to predict molecular properties in that S depends on the difference between whole structures rather than on the difference between two numbers derived from the structures individually. For each compound, the largest S values were used to estimate logKow, and the statistical quality of the results was compared with results for the same 1966 compounds obtained by fragment-constant methods.
Cash
G G
GG
Environmental Effects Branch, United States Environmental Protection Agency, Washington, DC 20460, USA. cash.gordon@epamail.epa.gov
D020003:1-Octanol; D003198:Computer Simulation; D006838:Hydrocarbons / Q000032:analysis / Q000737:chemistry*; D007256:Information Systems; D000442:Octanols / Q000737:chemistry; D013329:Structure-Activity Relationship; D014867:Water / Q000737:chemistry
D006838:Hydrocarbons; D000442:Octanols; D014867:Water; D020003:1-Octanol