Atom/fragment contribution

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

The Atom/Fragment Contribution Method for Estimation of the Octanol-Water Partition Constant... [Pg.213]

Illustrative Example 7.2 Estimating Octanol-Water Partition Constants from Structure Using the Atom/Fragment Contribution Method Illustrative Example 7.3 Estimating Octanol-Water Partition Constants Based on Experimental KI0W s of Structurally Related Compounds... [Pg.213]

In the following, the atom/fragment contribution method (AFC method) developed by Meylan and Howard (1995) is used to illustrate the approach. This method is similar to the CLOGP method, but it is easier to see its application without using a computer program. Here, we confine ourselves to a few selected examples of fragment coefficients and correction factors. This will reveal how the method is... [Pg.228]

Estimating Octanol-Water Partition Constants from Structure Using the Atom/Fragment Contribution Method... [Pg.232]

What are the major difficulties of any atom/fragment contribution method for estimation of solvent-water partition constants from structure ... [Pg.240]

Meylan, W.M., and P.H. Howard. 1995. Atom/Fragment Contribution Method for Estimating Oc-tanol-Water Partition Coefficients. ]. Pharm. Sci, 84, 83-92. [Pg.133]

The SRC program KOWWIN uses an atom/fragment contribution method to predict log Kow. This is a reductionist method (the fragment coefficients were derived by multiple regression from a development set of reliably measured log Kow values). The other main software tool, ClogP for Windows (Leo, 1993) is a constructionist method (the fragment coefficients are evaluated from the simplest examples in which they occur). Both methods have a high level of accuracy and are widely accepted as the best tools available. [Pg.60]

This hydrophobic model is derived from an atom/fragment contribution method providing hydrophobic atomic and fragmental constants / measuring the hpophilic con-... [Pg.277]

Meylan, W.M., Howard, P.H. and Boethling, R.S. (1992). Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients. Environ.Sci. Technol.,26,1560-1567. Meylan, W.M. and Howard, P.H. (1995). Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients. J.Pharm.Sct, 84, 83-92. [Pg.616]

The Meylan-Howard hydrophobic model is derived from an atom/fragment contribution method providing 150 hydrophobic atomic and fragmental constants fi measuring the lipophilic contributions of atoms and fragments in the molecule, together with 250 correction factors [Meylan and Howard, 1995,1996, 2000 KOWWIN - Syracuse Research Corporation, 2008]. [Pg.463]

Generally, it was stated that the most significant correlation was found between the values of Pmw and po lipophilic parameters and logPRowwin calculated from atom/fragmental contribution values. MlogP correlates with the above-mentioned lipophilic parameters slightly worse than logPRowwin does (r > 0.90). It was found that... [Pg.180]