Prediction of environmental fate and effects of heteroatomic polycyclic aromatics by QSARs: the position of n-octanol/water partition coefficients.
The HPLC and TLC retention, n-octanol/water partition coefficients (log Kow), bioconcentration factors, and acute toxicity data of 29 heteroatomic polycyclic aromatic hydrocarbons and 7 parent polycyclic aromatics were determined experimentally. For the same set of compounds, molecular weights, fragmental log Kow values, and molecular connectivities were calculated. Quantitation of the mathematical relationships between the variables was used to validate the predictive potential of various parameters. The importance of log Kow in predictive studies is highlighted. It is concluded that the internal concentration of a pollutant in the organism should be used as a parameter in future QSAR work.
de Voogt
P
P
Institute for Environmental Studies, Free University, Amsterdam, The Netherlands.
Wegener
J W
JW
Klamer
J C
JC
van Zijl
G A
GA
Govers
H
H
D020003:1-Octanol; D000818:Animals; D002851:Chromatography, High Pressure Liquid; D002855:Chromatography, Thin Layer; D003621:Daphnia / Q000187:drug effects; D004463:Ecology; D004787:Environmental Pollution / Q000517:prevention & control*; D000442:Octanols; D010776:Photobacterium / Q000187:drug effects; D011036:Poecilia / Q000378:metabolism; D011083:Polycyclic Compounds / Q000378:metabolism / Q000633:toxicity*; D012044:Regression Analysis; D012995:Solubility; D013329:Structure-Activity Relationship; D014867:Water
D000442:Octanols; D011083:Polycyclic Compounds; D014867:Water; D020003:1-Octanol