Solubility, similarity, and compatibility: A general-purpose theory for the formulator

Abstract After thousands of articles on solubility science (broadly including ‘similarity’ and ‘compatibility’) over the past decades, the formulator has been provided with surprisingly few tools that can help solve problems in the necessarily messy world of complex formulations. This failure of much of the academic enterprise has led to a culture of trial-and-error in formulation. Although a very few tools are of enduring value in solubility-related work, only one, currently, has a broad applicability across the range of solubility and compatibility problems faced by formulators. This tool is the Hansen Solubility Parameter (HSP) approach, which despite its many acknowledged faults and limitations is powerful and general enough to be able to guide users through formulation space with the help of on-line apps and data sets. The challenge for academics is not to fiddle with current tools but to think big and find new tools to exceed the power and generality of HSP.

[1]  S. Nagy,et al.  Reliability of the Hansen solubility parameters as co‐crystal formation prediction tool , 2019, International journal of pharmaceutics.

[2]  E. Helfand,et al.  Theory of the interface between immiscible polymers , 1996 .

[3]  Russell O. Potts,et al.  Predicting Skin Permeability , 1992, Pharmaceutical Research.

[4]  Aage Fredenslund,et al.  Group‐contribution estimation of activity coefficients in nonideal liquid mixtures , 1975 .

[5]  David J. Nesbitt,et al.  Defining the hydrogen bond: An account (IUPAC Technical Report) , 2011 .

[6]  J. Nagy,et al.  Application of the Hansen solubility Parameters theory to carbon nanotubes. , 2008, Journal of nanoscience and nanotechnology.

[7]  Chau-Chyun Chen,et al.  Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model , 2004 .

[8]  J. Coronas,et al.  Using Hansen solubility parameters to study the encapsulation of caffeine in MOFs. , 2015, Organic & biomolecular chemistry.

[9]  J. Prausnitz,et al.  Estimation of Solvent Activities in Polymer Solutions Using a Group-Contribution Method , 1978 .

[10]  G. Miquelard-Garnier,et al.  Beware of the Flory parameter to characterize polymer-polymer interactions: A critical reexamination of the experimental literature , 2016 .

[11]  L. Bouteiller,et al.  Organogel formation rationalized by Hansen solubility parameters. , 2011, Chemical communications.

[12]  P. Flory.  Principles of polymer chemistry , 1953 .

[13]  M. Abraham.  Application of solvation equations to chemical and biochemical processes , 1993 .

[14]  Steven Abbott,et al.  Determination of Solubility Parameters for Organic Semiconductor Formulations , 2011 .

[15]  S. Yalkowsky,et al.  Estimation of the ideal solubility (crystal-liquid fugacity ratio) of organic compounds. , 2010, Journal of pharmaceutical sciences.

[16]  V. Hatzimanikatis,et al.  110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling , 2019, Industrial & Engineering Chemistry Research.

[17]  A. Klamt,et al.  Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS , 2014 .

[18]  Charles A. Eckert,et al.  Revision of MOSCED Parameters and Extension to Solid Solubility Calculations , 2005 .

[19]  Michael H. Abraham,et al.  Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, .pi.*, .alpha., and .beta., and some methods for simplifying the generalized solvatochromic equation , 1983 .

[20]  Steven Abbott,et al.  Practical Formulation Science for Particle-Based Inks , 2019, Colloids and Interfaces.

[21]  C. Hansen,et al.  The Universality of the Solubility Parameter , 1969 .

[22]  J. Ioannidis.  Why Most Published Research Findings Are False , 2019, CHANCE.

[23]  D. Nakamura,et al.  Tantalum carbide coating via wet powder process: From slurry design to practical process tests , 2017 .

[24]  Steven Abbott.  Chemical Compatibility of Poly(Lactic Acid): A Practical Framework Using Hansen Solubility Parameters , 2010 .

[25]  C. Hansen,et al.  Permeability of commercial solvents through living human skin. , 1995, American Industrial Hygiene Association journal.

[26]  Gabriele Sadowski,et al.  Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules , 2001 .

[27]  S Abbott,et al.  An integrated approach to optimizing skin delivery of cosmetic and pharmaceutical actives , 2012, International journal of cosmetic science.

[28]  C. Hansen.  Hansen Solubility Parameters: A User's Handbook , 1999 .

[29]  Steven Abbott,et al.  Artwork conservation materials and Hansen solubility parameters: A novel methodology towards critical solvent selection , 2014 .

[30]  W. Peukert,et al.  Determination of Hansen parameters for particles: A standardized routine based on analytical centrifugation , 2018, Advanced Powder Technology.