Hansen Solubility Parameter (HSP) and Allergens for Cosmetics

Hansen Solubility Parameters (HSP) Application note #11

2010.3.15

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
1175	A	Isopropyl paraben	17.4	7.9	9.0
1190	A	Butyl paraben	17.7	8.0	8.9
1227	A	Isobutyl paraben	17.4	7.9	9.0
494	A	Methylene chloride	17.3	8.2	8.8
299	?	1,2-Ethane Dithiol	17.6	8.9	9.7
1189	A	Propyl paraben	17.9	8.8	9.7
799	?	trioxane	17.6	7.1	10.0
1182	A	Hydroxymethylpentylcyclohexenecarboxaldehyde	17.3	7.6	10.4
467	?	3-Methyl Isoxazole	17.5	9.4	10.7
1195	A	Ethyl paraben	18.1	9.4	10.5
713	?	n-Butyl Salicylate	17.5	8.3	9.0
1029	A	Eugenol	18.3	6.2	11.3
1160	A	Isoeugenol	18.5	6.4	11.7
683	?	Ethylene Glycol Mono Benzyl Ether	18.5	6.4	11.3
1027	A	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.

No:299
Hcode:322

1,2-Ethane Dithiol

No:799
Hcode: 855

trioxane

No:467
Hcode:495

3-Methyl Isoxazole

NO:713
Hcode:764

n-Butyl Salicylate

No:683
HCode:731

Ethylene Glycol Mono Benzyl Ether

I checked HSPiP database.
types:Fragrance
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.

Chromatography

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.

<p>Please Use HTML5 Browser</p>

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.

<p>Please Use HTML5 Browser</p>

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.

Hansen Solubility Parameters(HSP) Application Notes

Hansen Solubility Parameters (HSP) Application note #11

Hansen Solubility Parameters (HSP)

SOM: Self Organization Map Neural Network

Chromatography

Other topic of Bio Medical