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HSP Application note #27

Hansen Solubility Parameter (HSP) and Sulfa Drug


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


Sulfa drug:
Sulfonamide and related compounds are used for Antimicrobial.
I got the HPLC data and simulated with HSP.

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.
Specifically, each molecule is given three Hansen parameters, each generally measured in MPa0.5:
dD:The energy from dispersion bonds between molecules
dP:The energy from dipolar intermolecular force between molecules
dH:The energy from hydrogen bonds between molecules.
These three parameters can be treated as Vector for a point in three dimensions also known as the Hansen space. The nearer two molecules HSP Vector are in this three dimensional space, the more likely they are to dissolve into each other.

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.

Pirika JAVA Demo Applet calculate HSP. HSPLight is available here.
Please refer to e-Book of HSPiP if you want know more about HSP.
About the Power Tools that handle HSP more effectively.


No name CAS# Hcode RT
1 sulfaguanidine 57-67-0 21896 5.419
2 sulfanilamide 63-74-1 1077 5.614
3 sulfacetamide 144-80-9 21897 10.027
4 sulfadiazine 68-35-9 21898 12.3
5 sulfathiazole 72-14-0 21899 13.226
6 sulfapyridine 144-83-2 21900 13.513
7 sulfamerazine 127-79-7 21901 14.637
8 trimethoprim 738-70-5 20465 15.176
9 sulfamethizole 144-82-1 21902 16.395
10 sulfadimidin 57-68-1 21903 16.686
11 sulfamethoxypyridazine 80-35-3 21904 17.033
12 sulfachloropyridazine 80-32-0 21905 17.744
13 sulfamethoxazole 723-46-6 21906 18.08
14 sulfamonomethoxine 1220-83-3 21907 18.73
15 sulfadoxine 2247-57-6 21908 19.502
16 sulfabenzamide 127-71-9 21909 20.482
17 sulfadimethoxine 122-11-2 21910 22.877
18 sulfaquinoxaline 59-40-5 21911 23.807
19 sulfanitran 122-16-7 21912 27.051



The most popular column for HPLC is ODS column and this column contains Silica-gel covered by Octadecyl. When we insert some chemicals into this column, some chemicals dissolve to octadecyl alkyl chain deeply and some do not. So, highly interacted chemicals will delay to elute. Or some chemicals which are very easily dissolve to carrier liquid, elute very early.

We can evaluate these solubility with Hansen Solubility Parameters (HSP). Molecular size also play important role.

Pirika Java Demo Applet design Carrier Solvent. HPLCDemo is available here.


I do not know why No.8 compound is here.

The Gradient of solvent is very complicated, so correlation is not so beautiful.

If you draw several molecules and calculate each molecules' properties, program will simulate Retention Time (RT) of OSD column for HPLC. If you want to know how to draw molecules, please refer to PowerTools applications. I have full version of this HPLC RT simulation program at PowerTools+ Applications.

HSP Distance

To calculate the distance (Ra) between Hansen parameters in Hansen space the following formula is used:

HSP distance(Ra)={4*(dD1-dD2)2 + (dP1-dP2)2 +(dH1-dH2)2 }0.5

But distance from Octadecane(OD) become long, that means difficult to dissolve to OD, the compounds elute early.

I got another HPLC data for Antimicrobials.
This case is mixture of several kind of Drugs.

No.8 and No.11 compounds are so bad.
Actually, HSP estimation itself very bad.
For such a large molecules that have a lot of functional groups, Y-MB result is very bad.
In that case, you would better break compound into several parts and make average.

Even though, if you get reliable HSP, HPLC simulation result will still poor.
If the molecular size are so different, we can not compare with retention time.

And No.9, maybe HSP estimation result is very bad.
We need to fix in version 4.

Retention time for HPLC
HPLC analysis of PAHs
HPLC analysis of medicine of Epilepsia
HPLC analysis of Anti-oxidant.
HPLC analysis of Sulfa Drugs.
HPLC analysis of Plasticizer