Octanol/water partition coefficients of chloronaphthalenes.
Computational n-octanol/water partition coefficients data for 75 chloronaphthalene congeners based on the Ghose, Pritchet, and Crippen algorithm; the Moriguchi method; and two QSPR models with principal component regression and partial least-squares (PLS) regression calculations are presented. Chloronaphthalenes log Kow data obtained after PLS are characterized by the lowest root mean square error (RMSEP = 0.0190), whereas results from the Ghose, Pritchet, and Crippen algorithm are characterized by the worst predictive ability (RMSEP = 0.4191). Minimal values of log Kow of chloronaphthalenes ranged between 3.57 and 3.90 for 1-chloronaphthalene, whereas maximal values ranged between 6.36 and 7.19 for octachloronaphthalene.
Puzyn
T
T
Department of Environmental Chemistry and Ecotoxicology, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Falandysz
J
J
D004785:Environmental Pollutants / Q000032:analysis*; D006843:Hydrocarbons, Chlorinated / Q000032:analysis*; D008956:Models, Chemical; D009281:Naphthalenes / Q000032:analysis*; D000442:Octanols / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D014867:Water / Q000737:chemistry*
D004785:Environmental Pollutants; D006843:Hydrocarbons, Chlorinated; D009281:Naphthalenes; D000442:Octanols; D014867:Water