TY - JOUR
T1 - Solubility and partitioning I
T2 - Solubility of nonelectrolytes in water
AU - Yalkowsky, Samuel H.
AU - Valvani, Shri C.
N1 - Funding Information:
Supported in part by Faculty Research Council Grant VF648 from the University of North Carolina at Chapel Hill.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1980/8
Y1 - 1980/8
N2 - On the basis of a semiempirical analysis, an equation was obtained that enables the estimation of the aqueous solubility of either liquid or crystalline organic nonelectrolytes: (Formula Presented.) where log PC and ΔSf are estimated from the chemical structure and MP is either known or experimentally determined. Analysis of this equation provides a means of assessing the role of crystal structure [as reflected by the melting point (MP) and the entropy of fusion (ΔSf)] and of the activity coefficient [as reflected by the octanol‐water partition coefficient (PC)] in controlling the aqueous solubility of a drug. Techniques are also provided for estimating the entropy of fusion of organic compounds.
AB - On the basis of a semiempirical analysis, an equation was obtained that enables the estimation of the aqueous solubility of either liquid or crystalline organic nonelectrolytes: (Formula Presented.) where log PC and ΔSf are estimated from the chemical structure and MP is either known or experimentally determined. Analysis of this equation provides a means of assessing the role of crystal structure [as reflected by the melting point (MP) and the entropy of fusion (ΔSf)] and of the activity coefficient [as reflected by the octanol‐water partition coefficient (PC)] in controlling the aqueous solubility of a drug. Techniques are also provided for estimating the entropy of fusion of organic compounds.
KW - Aqueous solubility—nonelectrolytes, estimation techniques
KW - Nonelectrolytes—estimation of solubility in water
KW - Solubility—nonelectrolytes in water, estimation techniques
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U2 - 10.1002/jps.2600690814
DO - 10.1002/jps.2600690814
M3 - Article
C2 - 7400936
AN - SCOPUS:0019166075
VL - 69
SP - 912
EP - 922
JO - Journal of Pharmaceutical Sciences
JF - Journal of Pharmaceutical Sciences
SN - 0022-3549
IS - 8
ER -