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Hansen Solubility Parameters (HSP) Application note #11

Hansen Solubility Parameter (HSP) and Allergens for Cosmetics


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


I got the allergens_brochure.pdf from the net.
I got 141 compounds and calculate HSP for them.

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.

And I calculate SOM (Self Organization Map) with other 1200 compounds that HSP are already determined.
SOM map means similar vector mapped similar 2D position.

SOM: Self Organization Map Neural Network 

The 2D Map of "Smilar vector map to similar 2D position".

If we split dH to dHdo, dHac then HSP vector become 4 dimensions.
That is the very bad news for user. Because the Sphere and GUI can not expand to 4 dimensions.
So we start to develop SOM program to check vector similarity.

Pirika JAVA Demo Applet calculate SOM. SOMDemo is available here.


I think Allergens compounds have tend to gather some position.
Let’s see yellow circle marked area more detail.

Code Allergen name dD dP dH
Isopropyl paraben 17.4 7.9 9.0
Butyl paraben 17.7 8.0 8.9
Isobutyl paraben 17.4 7.9 9.0
Methylene chloride 17.3 8.2 8.8
1,2-Ethane Dithiol 17.6 8.9 9.7
Propyl paraben 17.9 8.8 9.7
trioxane 17.6 7.1 10.0
Hydroxymethylpentylcyclohexenecarboxaldehyde 17.3 7.6 10.4
3-Methyl Isoxazole 17.5 9.4 10.7
Ethyl paraben 18.1 9.4 10.5
n-Butyl Salicylate 17.5 8.3 9.0
Eugenol 18.3 6.2 11.3
Isoeugenol 18.5 6.4 11.7
Ethylene Glycol Mono Benzyl Ether 18.5 6.4 11.3
Cinnamyl alcohol 18.7 5.9 11.1

I can say that similar HSP compounds are gather in this area.
Basically, they are Parabens.
Parabens are para-hydroxy benzoic acid XXX ester.
And every parabens are allergens.

And several other compounds come to this area.
There is no information but I think they are allergens with very high probability.



1,2-Ethane Dithiol




Hcode: 855





3-Methyl Isoxazole



n-Butyl Salicylate



Ethylene Glycol Mono Benzyl Ether

I checked HSPiP database.
dD=17.3 - 18.7
dP= 6.2 - 9.4
dH= 8.8 - 11.7

There are 33 compounds, and I show several compounds.

I strongly suggest to allergen check before use.

There are several other high density Allergens gathering areas.
I know every allergy phenomena cause by solubility parameter but it may help first screening of chemicals.
Please check them with HSPiP if you are interested in.


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 got the HPLC data of parabens (Agilent Technologies LC Application News No. 39 )
And simulate HPLC.

Distance from octadecane(OD) becomes short, it means easy to dissolve to OD, the retention time become long.
So the result is very reasonable.

Drag=Rotate, Drag+Shift=Larger/Smaller, Drag+Alt or Command(Window key)=Translate.

If you are using HTML5 enable browser such as Chrome, Safari or FireFox (IE9 is out of support), you will see the Canvas. If you pick solvent, solvent name will appear.

The green large sphere show Octadecane. if the solute are near to Green Sphere, it easily dissolve into fixed phase, and Retention time become long.

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

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