HSP Application note #29
GC of ICH solvents and Hansen Solubility Parameter (HSP)
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
Hansen Solubility Parameters (HSP)
Hansen Solubility Parameters(HSP) were developed by Charles M. Hansen as a way of predicting if one material will dissolve in another and form a solution. They are based on the idea that "like dissolves like" where one molecule is defined as being 'like' another if it bonds to itself in a similar way.
What can perhaps be surprising is that one can assign HSP to so many different things. Gases like carbon dioxide, solids like carbon-60, sugar, and biological materials like human skin, depot fat, DNA, and even some proteins all have HSP. The list can be continued with drugs, polymers, plasticizers, and in fact any organic material and even many inorganic materials like salts. The only requirement for an experimental confirmation is that the material must behave differently in a sufficient number of test solvents upon contact.
With HSPiP ver. 3. 0.25, I made GCRI simulation.
HSPiP(Hansen Solubility Parameters in Practice)
The first edition of HSPiP that appeared in November, 2008, greatly enhanced the usefulness of the Hansen solubility parameters (HSP).
The HSP values of over 1200++ chemicals and 500 polymers are provided in convenient electronic format and have been revised and updated using the latest data sources in the second edition (March, 2009).
A third edition of the HSPiP appeared in March, 2010. There are now 10,000 compounds in the HSP file which also includes data on density, melting point, boiling point, critical parameters, Antoine constants and much more. The user is able to carry out many different sorts of optimisations of solubility, evaporation, diffusion, adhesion, create their own datasets (automatically if required) and explore the huge range of applications for HSP in coatings, paints, nanoparticles, cosmetics, pharma, organic photovoltaics and much more.
The 3rd Edition v3.1 was released on 12 December 2010. Current users can upgrade free (now v3.1.09) by downloading the latest .msi installer from http://hansen-solubility.com
The 4th Edition v4.0.x was released on 2 Jan. 2013. The Current users can upgrade with free charge.
2013.1.28 The Visual How to manual of HSPiP. You can understand what HSPiP can do.
If you have Smiles structure and HSPiP software, Y-MB function will calculate HSP immediately.
Smiles(Simplified Molecular Input Line Entry Syntax)
SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph.
The result is not so good.
Especially, NO. 8 nitrobenzene.
I believed that is is not nitrobenzene but nitoroethane.
(I mailed to Agilent Technologies but not yet got the answer.
I got the answer. No.8 is nitromethane! Thanks.)
I used experimental boiling point instead of simulated boiling point.
(And No.8 as nitoromethane.)
The result become much better.
So, we can conclude that HSP simulation is not bad, but boiling point estimation need to improve for this GCRI simulation.
Y-MB Properties Estimation
Y-MB break Smiles into correspponding Functional Groups and Estimate various Properties. These estimation schemes are come from Pirika technologies.
Y-MB boiling point estimation improved for these compounds.
The last point, No. 29 Tetralin, maybe they change oven temperature so retention time become short.
Other topic of Bio Medical
GC data of class 1, class 2 solvents in Q3C:
HSP and Tamiflu: Solubility parameter of Tamiflu or other H1N1 antiviral compounds
HSP for Rabbit: How to design eau de Cologne for rabbit. what LD50(skin, rabbit) means.
HSP and logP: logP, logKow, it is just HSP volume.
HSP and Carcinogenicity: SOM(self organization map) analysis of Poly-chlorinated compounds
HSP and Endocrine Disruptor: categorize by SOM.
HSP and AntimicroBial. Sulfa Drugs and other kind of Drugs.
Gall stone solubilizer: How to dissolve Cholesterol base Gall Stone.
Caco-2 cell monolayer apparent Permeability:SOM analysis