Multiple regression analysis of octanol/water partition coefficients of non-ionic monomeric radiographic contrast media with the combination of three molecular descriptors.
A multiple non-linear regression equation is calculated for the correlation of the octanol/water partition coefficient of nine non-ionic monomeric radiographic contrast media molecules with a combination of three molecule describing parameters (heat of formation, dipole and ovality). Good correlation is obtained (proportion of variance explained, R2, is 0.9093). This simple equation can be used prospectively in the design of new compounds analogous to the used series. It was used to calculate prospectively the partition coefficient of another compound of the same family, iomeprol.
Violon
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D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003287:Contrast Media / Q000737:chemistry*; D006801:Humans; D007479:Iopamidol / Q000031:analogs & derivatives / Q000737:chemistry; D000442:Octanols / Q000737:chemistry*; D011859:Radiography; D012044:Regression Analysis; D014867:Water / Q000737:chemistry*
D003287:Contrast Media; D000442:Octanols; D014867:Water; C057937:iomeprol; D007479:Iopamidol