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Fragment contributions

The obvious drawback of this method is that the parent solute, at least, has to be available or must be synthesized, and its log P value has to be determined experimentally. Nys and Rekker therefore developed a method known as the fragmental constant approach, which is based on the additivity of fragment contributions to the molecular lipophilidty [7] (see Eq. (9), where a( is the inddence of fragment i, fi the lipophilic fragment constant, Ci a corredion factor, and the frequency of Cm). [Pg.492]

Meylan, W. M., Howard, P. H. Atom/ fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sd. 1995, 84,... [Pg.310]

Estimation from molecular connectivity index/fragment contribution method (Meylan et al. 1992, Lohninger 1994) ... [Pg.18]

Meylan, W., Howard, PH, Boethling R.S. (1992) Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26, 1560-1567. [Pg.612]

From fragments contributing one and three ring atoms 399... [Pg.363]

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See also in sourсe #XX -- [ Pg.247 ]



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Atom/fragment contribution method

Calculation from fragment contributions

Calculation from fragment contributions examples

Estimation methods fragment contribution method

Fragment-based contributions

Fragmental contributions

Fragmental contributions

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