Search

In the first part of this paper we briefly describe experimental approaches to quantifying molecular lipophilicity by reversed-phase thin-layer chromatography (RP-TLC) and reversed-phase high performance liquid chromatography (RP-HPLC). The central part is devoted to representative cases of RP-TLC and RP-HPLC investigations of both simple organic structures and more complex drug molecules. Conditions for a valid comparability of these chromatographic data with log P are discussed.

A hydrophobic fragmental system was developed for application in the study of aliphatic hydrocarbon/water (ahc/w) partitioning. The final version presented here is based on an optimized coupling of the ahc/w-system with f-constants for octanol/water partitioning. A total of 70 f-values are now available in the aliphatic hydrocarbon/water system. The aliphatic hydrocarbon/water system appears to be especially useful in the evaluation of log Poct data for compounds with comparatively high lipophilicity. As a first, preliminary validity check the new system is applied to pharmaco-chemical studies on penetration of blood-brain barrier by drugs and simple organic compounds.

In the first part of this paper we briefly describe experimental (octanol/water partitioning) as well as computational approaches to quantifying molecular lipophilicity. The central section focuses on the hydrophobic fragmental constant approach (Σf-system) as developed by Rekker and his group, starting in the early seventies. The original approach has been extended and revised a number of times; the most recent updating is presented here. It is followed by a detailed description of how to apply the correction factor CM. The practical procedure of Σf-calculations is described for some examples and the validity of these calculations is verified by comparison with other calculation methods and experimental data.

In the first part of this paper we briefly describe experimental approaches to quantifying molecular lipophilicity by reversed-phase thin-layer chromatography (RP-TLC) and reversed-phase high performance liquid chromatography (RP-HPLC). The central part is devoted to representative cases of RP-TLC and RP-HPLC investigations of both simple organic structures and more complex drug molecules. Conditions for a valid comparability of these chromatographic data with log P are discussed.

A hydrophobic fragmental system was developed for application in the study of aliphatic hydrocarbon/water (ahc/w) partitioning. The final version presented here is based on an optimized coupling of the ahc/w-system with f-constants for octanol/water partitioning. A total of 70 f-values are now available in the aliphatic hydrocarbon/water system. The aliphatic hydrocarbon/water system appears to be especially useful in the evaluation of log Poct data for compounds with comparatively high lipophilicity. As a first, preliminary validity check the new system is applied to pharmaco-chemical studies on penetration of blood-brain barrier by drugs and simple organic compounds.

In the first part of this paper we briefly describe experimental (octanol/water partitioning) as well as computational approaches to quantifying molecular lipophilicity. The central section focuses on the hydrophobic fragmental constant approach (Σf-system) as developed by Rekker and his group, starting in the early seventies. The original approach has been extended and revised a number of times; the most recent updating is presented here. It is followed by a detailed description of how to apply the correction factor CM. The practical procedure of Σf-calculations is described for some examples and the validity of these calculations is verified by comparison with other calculation methods and experimental data.

In the first part of this paper we briefly describe experimental approaches to quantifying molecular lipophilicity by reversed-phase thin-layer chromatography (RP-TLC) and reversed-phase high performance liquid chromatography (RP-HPLC). The central part is devoted to representative cases of RP-TLC and RP-HPLC investigations of both simple organic structures and more complex drug molecules. Conditions for a valid comparability of these chromatographic data with log P are discussed.

A hydrophobic fragmental system was developed for application in the study of aliphatic hydrocarbon/water (ahc/w) partitioning. The final version presented here is based on an optimized coupling of the ahc/w-system with f-constants for octanol/water partitioning. A total of 70 f-values are now available in the aliphatic hydrocarbon/water system. The aliphatic hydrocarbon/water system appears to be especially useful in the evaluation of log Poct data for compounds with comparatively high lipophilicity. As a first, preliminary validity check the new system is applied to pharmaco-chemical studies on penetration of blood-brain barrier by drugs and simple organic compounds.

In the first part of this paper we briefly describe experimental (octanol/water partitioning) as well as computational approaches to quantifying molecular lipophilicity. The central section focuses on the hydrophobic fragmental constant approach (Σf-system) as developed by Rekker and his group, starting in the early seventies. The original approach has been extended and revised a number of times; the most recent updating is presented here. It is followed by a detailed description of how to apply the correction factor CM. The practical procedure of Σf-calculations is described for some examples and the validity of these calculations is verified by comparison with other calculation methods and experimental data.