Hansen Solubility Parameters in Practice
`
`Hansen Solubility Parameters(HSP)
`Application Notes
`
`Pé ka
`JAVA, HTML5 BL
`chemistry site
`
`Hansen Solubilit _Parameters in
`Prac Ice
`
`Complete with software, data and
`examples
`Steven Abbott & Charles M. Hansen
`
`with
`
`Hiroshi Yamamoto
`
`&
`
`Richard S Valpey III (SC Johnson)
`
`.1 :' ‘ii - HP
`
`r'l°i;:~Pi*P:(Hansen
`Solubility
`Parameters(HSP) in
`
`Published by Hansen—So|ubi|ity.com
`
`Book and Software Copyright ? 2008—13 Steven Abbott, Charles
`Hansen & Hiroshi Yamamoto
`
`ISBN 978-O-9551220-2-6
`
`The HSPiP team
`
`https://wWw.piIi1<;a.com/ENG/HSP/E—Bo0k/indeX.htIn1[9/27/20 1 6 8: 1 1: 11 AM]
`
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`
`

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`last update
`02-Feb-2013
`
`Dr Hiroshi Yamamoto (right) officially joins the HSPiP development
`team (in his spare time!) as Dr Charles Hansen (left) handed over a
`signed copy of the Hansen Handbook. Professor Steven Abbott is
`holding the celebratory bottle of champagne.
`
`HSP User's Forum
`
`e-Book Contents
`Introduction & Guarantee by Steven Abbott
`
`Chapter 1 The Minimum Possible Theom (Simple Introduction)
`
`Chapter 2 The Sphere (The Preferred Method of Visualizing)
`
`Chapter 3 Your first HSP Sphere (Determining the HSP Sphere)
`
`Chapter 4 The Grid (A different route to the Sphere)
`
`Chapter 5 Coming clean (Finding Good Solvents)
`Chapter 6 Safer, Faster, Cheaper (Optimizing Solvent Formulations)
`
`https://Www.pi1ika.com/ENG/HSP/E-Book/indeX_htrn1[9/27/2016 8: 1 1: 1 1 ANI]
`
`Astrazeneca Ex. 2092 p. 2
`
`

`
`Hansen Solubility Parameters in Practice
`
`Chapter 7 Ctnrtlini (tn. ether (Polymer Compatibility)
`
`
`
`Winn _g .‘i".[vln‘.
`Chapter8-wti‘
`Viscosity and Dissoling)
`
`(HSP and Adhesion,
`
`Chapter 9 Shadestsif leek, (Designed Partial Compatibility -
`Bitumen)
`
` 1 if (HSP for Pigment
`Chapter 10 “C
`Surfaces)
`
`
`
`Chapter 11 ..1;:;. :
`
`(Environmental Stress Cracking)
`
`Chapter 12 Let’
`
`1
`'=ect1'_-clear’ ,1 (Formulating clear
`automotive lacquers)
`
` E
`
`“
`
`I (HSP and Swelling)
`
`Chapter 13
`
`Chapter 14
`
`failure — the scginelnee Qfihiisgtélrii.
`
`;;
`
`Chapter 15 Skin sdee. 1 (HSP and Skin Absorption)
`
`Chapter 16.
`
`1*
`
` Chapter 17 2‘
`Gloves)
`
`.
`~
`Chapter 181:
`
`(Exploring Glove Permeation)
`
`
`Chapter 19 1 “
`Solutions)
`
`(Finding Improved Environmental
`
`Chapter 20
`Materials)
`
`
`
`.i 5 (How to Assign HSP to New
`
`Chapter 21 Cleanin’
`
`
`
`
`
`
`
`‘no. (HSP for Surfactants)‘IE3» n
`
`Chapter 22 ,:C*f
`‘K r a ,u»‘Ef‘ (Retention
`
`Times and HSP)
`
`Chapter 23 Nesesl £artifi.Cii‘.1al and iniatural (HSP for Sensors Both
`Artificial and Live)
`
` (HSP for DNA , Drugs, and Biological
`2
`u
`Chapter 24
`Membranes Compared)
`
`Chapter 25 .H$P fer Pharma and Cosmetsiic a V
`
`Chapter 26
`
`hypotheses)
`
`Chapter 27 Li_u‘i” extractio‘
`
`Chapter 28 T r »
`
` Chapter 29 ‘7’
`
`‘_r_r_oi (HSP Characterizations of Nanoparticles)
`
`Chapter 30 D‘ , TfLHI*‘_P (Methods to Calculate/Estimate Your Own
`HSP)
`
`Chapter 31 Pre; 71.C1Z_1‘Gl
`with HSP)
`
`Chapter 321
`
`is) (Many Physical Properties are Correlated
`
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`AstraZeneca Ex. 2092 p. 3
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`

`
`Hansen Solubility Parameterrs in Practice
`
`Chapter 333“ -
`
`
`
` Chapter 35 Shlort H.isto s
`
`Cha pter 36
`
`Hansen Solubilit _Parameters in
`Prac Ice
`
`
`
`About the authors
`
`Professor Steven Abbott is an independent technical software
`author and consultant in the areas of coating/printing/formulation
`and nano—science. He is a Visiting Professor at the School of
`Mechanical Engineering, University of Leeds. He has a PhD in
`Chemistry from Oxford University (but did the work for it at
`Harvard University) and has worked extensively in the coating and
`printing industries. His current research interests include
`environmentally safer solvents for the printing industry, bio-
`mimetic nanosurfaces and nanoparticle dispersions for high-
`performance coatings and practical skin permeation science.
`
`Dr Charles M. Hansen is in a state of active vsemi—retirement
`working from his residence as consultant and author, having
`recently completed a second edition of Hansen Solublilty
`Parameters: A User's Handbook, CRC Press, Boca Raton, 2007. He
`holds a B.Ch.E from the University of Louisville, an M.S. from the
`University of Wisconsin, and lic. techn. and dr. techn. degrees from
`the Technical University of Denmark. He has worked extensively
`with numerous organisations in the coatings, plastics, and related
`industries with employment by PPG Industries in the USA, and the
`Scandinavian Paint and Printing Ink Institute and FORCE
`Technology, both in Denmark.
`
`Dr Hiroshi Yamamoto is a senior researcher at private company.
`He has a PhD from Nihon University “Molecular design of CFC
`alternatives using Chemo—Informatics” and has been a Visiting
`Associate at Ca|Tech. His expertise includes neural networks and
`data mining for thermodynamic and chemical properties. Outside
`work he is “Senior Developer of HSPiP”, “ChemNeuro" and his site,
`
`htips:/Iwwwp. Iipilika.com/ENG/HSP[E—BodkliI1deX.ht1n1[9i27/20168:11:11
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`

`
`Hansen Solubility Parameters in Practice
`
`ww~w.pirlka..c:cm is widely used and referenced in the literature for
`its range of on-line Java—based predictors. His amazing work for
`HSPiP is all done in his spare time.
`
`Dr Richard S Valpey III is Research Associate at SC Johnson Inc.
`He has a PhD in Organic Chemistry from The University of
`Rochester and has worked extensively with consumer products. His
`current research interests include environmentally friendly
`formulations for consumer products, liquid atomization and sprays,
`and aerosol science and technology.
`
`ISBN 978-0-9551220-2-6
`
`,1; F I u _
`
`Qapyfi3g;ht~ 1
`leifiiléal.
`
`'3 fzgsince 2l:i‘t3E— Mail: .11" V
`
`I
`
`‘
`
`Please start mail sulbjgect
`
`6
`Nladeonalullac
`
`
`
`https;/Iwwwp. 'zpixika.com/ENGIHSPIE-Bodkli11dex.ht1n1[9127/20168:11:11
`
`Astrazeneca Ex. 2092 p. 5
`
`

`
`Untitled Document
`
`Hansen Solubility Pa.rameters(HSP)
`Application Notes
`
`E-Book menu | H"-P
`
`r*’s For m
`
`Pmka
`
`Introduction & Guarantee by Steven
`Abbott
`
`JAVA, HTML5 &
`
`Chemistry Site
`
`
`
`Most practical scientists and technologists who regularly work with
`solvents and polymers have heard of Hansen Solubility Parameters
`(HSP — note that the abbreviation is usually a plural but sometimes
`can be singular). They generally know that they are a “good thing”
`and if pushed they might say that HSP encode the principle that
`“like dissolves like”. If you go to the website of any reputable
`provider of solvents you will find the HSP of their products as part
`of their information pack for their customers. So it would be fair to
`say that HSP are an accepted part of the technical infrastructure on
`which we all depend.
`
`fllffi
`
`
`
`
`
`’i J
`
`Yet if you probe a little deeper, you find two conflicting criticisms of
`HSP.
`
`The first is that they are too trivial. They can be seen as a cheap
`trick that's sometimes useful, but not something that can take on
`“real” problems. They can also be seen as “mere correlations” with
`nothing of substance to them.
`
`The second criticism is that they are too hard. The poor scientist
`has to do a lot of work with, say, 48 solvents then attempt some
`tricky number crunching in order to determine the HSP of the
`system in which they are interested.
`
`The result of these criticisms (sometimes overt, usually un—stated)
`is that remarkably few of us use HSP as a routine part of our
`working lives.
`
`The reason that I'm writing this introduction is that despite having
`known Charles for many years and reaped the benefit of his hard
`work, I'd never really thrown myself the challenge of personally
`
`using HSP. This all changed when I read the 2nd edition of his
`magisterial Handbook (Hansen, C. M., Hansen Solubility
`Parameters: A User’s Handbook, CRC Press, Boca Raton FL, 2007 —
`referred to as the Handbook in the rest of this book) where he
`revealed a few more details of how his Sphere program computed
`HSP. I realised that I would be able to write a version for myself.
`As soon as I got it working, I tried it out on a pressing technical
`problem in my business and found that from very little work I got a
`remarkable amount of insight and, from that, a new product for the
`marketplace.
`
`.
`
`(Hansen
`Solubility
`Parameters(HSP) in
`Practice)
`HfSP‘i’F* Howt lb
`
`
`
`
`
`
`
`DlYi;E’;ao It Yo.u'rself
`
`That first version of Sphere now looks rather crude. With Charles’
`_help and encouragement I added capabilities that now make it a
`
`rmidable practical tool that both Charles and I use routinely.
`
`
`
`We believe that providing you with a copy of HSPiP, videos (created
`from within the software) to help you understand it, a set of the
`worked examples in this book, and the book itself you will become
`a convert. You will find that HSP are neither too trivial nor too hard.
`
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`

`
`Ufitifled Document
`
`
`
`Ad Space for you
`
`last update
`02-Feb-2013
`
`To produce the examples in this book we have had to rely on the
`generosity of a number of research teams who have allowed us to
`use their HSP data. We warmly thank them for their help and
`acknowledge their individual contributions in the appropriate
`chapters.
`
`A word of advice about using HSPiP. It's really rather powerful. It
`had to be. Without that power we couldn't have done all the things
`we've done for the book. But power tends to come with complexity.
`I've tried to keep things simple. Which means that some of the
`power is hidden in neat short—cuts and tricks. To get to know those,
`it really will be helpful if you read the Help file. I know that no—one
`(including myself) reads Help files. But if you find yourself wishing
`that HSPiP would do such—and—such, there's a chance that by
`looking in the Help you'll find that it does.
`
`Because chemical nomenclature is somewhat ambiguous, the
`chemicals in the main database Sphere Solvent Data.hsd are
`provided with CAS Numbers and Smiles nomenclature. Any
`database is bound to have some inaccuracies and uncertainties.
`
`We've done our best to minimize them. We warmly thank our co-
`author Dr Hiroshi Yamamoto for the huge amount of work he put in
`to providing the CAS and Smiles data and for his eagle eyes that
`detected a number of errors.
`
`Now to the guarantee mentioned at the start of this section. I am
`taking personal responsibility for some of the more exploratory
`ideas in the book and software. I am therefore offering a personal
`guarantee that when you show that the ideas are wrong I will (a)
`upgrade the relevant section(s) of the book/software and (b) make
`it clear that I was wrong and (C) acknowledge you (if you wish) as
`the source of the correction. Science thrives on its falsifiability and
`I positively welcome the chance for myself and the HSP community
`to learn from the refutation of ideas which seem to me to be
`reasonable on the basis of the evidence to hand at the time of
`
`writing.
`
`Given the litigious environment in which we all live, I have to follow
`the Guarantee with a disclaimer:
`
`Disclaimer: The theories, examples, formulae, calculations and
`datasets used in this eBook and software are based on extensive
`
`theoretical research and experimentation over many years by the
`HSP community. But they should only be used as a guide to any
`particular issue. Hansen-Solubility. com cannot be held responsible
`for problems resulting from use of the eBook, software and
`datasets.
`
`Go ahead. Look for the examples that are closest to your technical
`area, see how valuable the insights from HSP can be, then use
`HSPiP to become a convert in the way that I have.
`
`You can email me at :steve@hans—en~soIubiIi‘ty.oom
`
`Finally, I must thank my company, MacDermid, for giving me the
`academic freedom to write this book with Dr Hansen. They are not
`responsible for any flaws in the book.
`
`Note for the 2'70’ Edition
`
`HSPiP users have not been shy in offering detailed critiques of the
`
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`

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`Ufitifled Document
`
`1st edition, suggestions for improvements, errors in the data etc.
`This is exactly what I'd hoped for. In addition to the big changes for
`
`the 2nd Edition (e.g. Y—MB automated HSP and the IGC modeller)
`there have been many small changes that make it easier for users
`
`to get the most out of HSP. The 2nd Edition Update also added
`some important extra outputs from Y—MB including Environmental
`outputs for intelligent consideration of VOC issues.
`
`Note for the 3rd Edition
`
`I'm now retired from MacDermid and this has given me more time
`
`to focus on HSPiP. This was vital because creating the 3rd Edition
`has been a major project. We, of course, took on issues raised by
`the HSPiP community. But with Hiroshi Yamamoto as a key
`member of the HSPiP team we set ourselves some tough
`challenges. As far as we are aware, the severest critics of HSP are
`ourselves and we spent long hours checking large datasets for the
`quality of the predictions by the software. We also found ourselves
`developing new predictive techniques for GC, solubility, azeotropes,
`adhesion etc. The whole HSPiP package now offers a formidable
`array of practical predictive tools, backed up by as much validation
`as we could find. We know it is not perfect. But, as ever, we hope
`that you, the user community, will keep us alert to opportunities to
`improve all aspects of the package.
`
`We must comment on the Polymer dataset. This has not changed
`much from the previous editions simply because little new data has
`come in. But we've added a grading system and a document
`explaining it, so you can more readily choose between the different
`values on offer. At the heart of the problem is the definition of
`“polymer” and ‘‘soluble’’. A “PET” might be one of many things. One
`data set might be interested in real solubility of low molecular
`weight amorphous PET and another might be interested in the
`swelling of high molecular weight crystalline PET. Inevitably there
`will be differences in the results. This isn't a weakness of HSP. It's
`up to you as a scientist to know what sort of polymer and what sort
`of solubility is important for you. If there isn't good data in the
`HSPiP set or in the literature then believe me, because I've often
`done it myself, it's very easy to measure the value of your polymer
`for your purposes. We've added a whole chapter to explain in detail
`how to do this.
`
`The old Sphere Solvent Data.hsd from the previous editions has
`now been supplanted by an integrated dataset which contains much
`more useful data on over 10,000 chemicals spanning a wide range
`of interests. It's divided into two parts. The first ~1200 entries are
`the “official” set. The data provided with it is, wherever possible
`real data. The other ~8,.800 entries contain predicted data. But the
`predictions are based on the real data available for many of those
`entries. When you use the program you can include the full dataset
`by selecting the “10,000” option. You can still load the old dataset
`if you wish.
`
`The new version of the eBook comes with an improved reader. A
`number of users have asked why they can't copy or print the text
`and we always have to give the same reply. Wevery much want
`the eBook to remain an integral part of the whole HSPiP package,
`and if we allowed it to be copied/printed then pirated editions of the
`eBook would quickly appear. We know this is an inconvenience for
`our honest users, but we really don't have much choice in the
`
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`Untifled Document
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`matter.
`
`Some of the screen shots in the book are from the earlier edition. It
`
`didn't seem necessary to update them all as you will quickly be able
`to accommodate any minor differences. For example in the
`Optimizer the eBook says that the user can click the 2 button to
`find a good blend of two solvents. It would be obvious to a user of
`
`the 3rd Edition that clicking the 3 button helpfully finds the
`optimum blend of three solvents.
`
`Looking at the opening of this Introduction I'm pleased with one
`thing. HSPiP has already started to change views of HSP.
`Increasingly they are being seen as having that very rare
`combination — ease of use with power of prediction. The feedback
`from the HSPiP community has confirmed this many times over.
`The software has now been cited in prestigious publications and the
`idea that HSPiP are “mere correlations” now starts to look rather
`
`quaint. The fact that HSP have addressed deep issues in areas as
`diverse as DNA sequencing and graphene dispersions indicates that
`there is a lot more that HSP can do.
`
`
`—
`»
`In addition to the official Hansen website,‘ -
`1*
`.:com we encourage you to visit Dr Yamamoto’s spirited
`saolubillcc
`
`
`Pirika site, n-is ' .- in p
`1|’. Hiroshi enjoys pushing the
`boundaries of HSP ith dat—diven speculations. If you disagree
`with his speculations, he will be happy to respond to your views.
`
`Finally, two Thank You paragraphs.
`
`The first is to the HSPiP community. The interaction with you, the
`challenges, the queries, the requests, the feedback have all been
`much appreciated. With such a large community I can't always
`guarantee to give an instant and satisfactory response, but I can
`guarantee to try my best.
`
`The second, and he doesn't know that I've added this bit to the
`text, is to Charles. His constant wisdom and encouragement, his
`astonishing collection of historical data and papers (and ability to
`find just the right bit of information), his razor—sharp mind for
`piercing through the inadequacies of my own understanding have
`always been much appreciated by me. He's never doubted, over 40
`years, that HSP could continue to provide key insights into real-
`world technical problems. HSPiP and the HSPiP community have
`more than proved him correct in his views.
`
`Note for the 3.1 release
`
`Another meeting of the HSPiP team led to the usual lively debate
`about improvements to HSPiP. Because the HSPiP user community
`is, we're delighted to say, very demanding there were many ideas
`for improvements, as well as our own roadmap. We reached a few
`key decisions:
`
`To “liberate” the eBook. It's now included as a straightforward PDF
`file which you can read, print etc. as you wish. The Book icon
`simply opens the file in Acrobat Reader.
`
`To update a few HSP values in the dataset. This was prompted by
`Hiroshi’s careful analysis of anomalies in values of different series
`and also some fresh experimental data from an HSP user on
`dimethyl and diethyl succinate. These data have caused us to add
`specific entries for many of these important esters (glutarate,
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`adipate...) and, most significantly, to change the value for DBE
`which is a mixture of such esters. The previous value had been
`worked out many years ago with a major DBE manufacturer and
`seemed to be correct based on the data at the time. But the data
`
`on dimethyl succinate was compelling so we have had no choice but
`to update the value. The changed molecules are: 1,2,3—Trichloro
`Propene; 4—Ethyl—1,3—Dioxolane—2—one; N—Ethyl Formamide;
`Propionamide; N-Acetylmorpholine; DBE. We've also added some
`important new solvents: Dimethyl 2—Methy| Glutarate (a variation
`on the DBE esters); some potentially interesting bio-derived
`solvents with interesting properties: Glycerol carbonate and its
`acetate and ether; Dimethyl Isosorbide, of great interest to the
`cosmetics community.
`
`To make sure that users knew what changes have been made to
`each update (major or minor) so in future all releases will come
`with a Version Information document.
`
`To add “advanced” options to the sphere fitting. There is now a
`“data” method where you can enter actual solubilities, swellabilities
`etc. And, with many reservations about it, a double sphere method
`which acknowledges that some materials may have two domains
`(e.g. a diblock co—polymer) and therefore two spheres.
`
`To change the standard format of files from .ssd (Sphere Solvent
`Data) to .hsd (Hansen Solubility Data). You will still be able to read
`all your old .ssd files but if you re—save them then they are saved in
`the .hsd format. The reason for the change is simple. There is so
`much possible information to be stored in these files that we had to
`“liberate” the format from its rigid structure. Now each file comes
`with a header row and the program does its best to identify the key
`components and create a table with the standard elements in their
`usual place and any other elements (which could be user—specific if
`you wish) are tacked on to the end.
`
`To assign Donor/Acceptor values to the 5H value to capture the
`different modes of hydrogen bonding that are possible. This was
`our most difficult decision. As you will read in the 4”‘ Dimension
`chapter this change hasn't caused the entire 3—parameter HSP to
`collapse. Indeed, there are many good reasons why this change
`makes very little difference in most cases. Read the new chapter to
`find out why.
`
`Finally, Hiroshi and I persuaded Charles to write a short history of
`HSP. This followed his comment during our meeting that “I never
`called them Hansen Solubility Parameters until Beerbower started
`to use the term in his publications”. As his original version (the
`Main Track) was a rather too short and modest, we asked him to
`add some more personal details (the Side Track). His description of
`how he devised the first 88 HSP values using rods, wires and
`magnets was fascinating and we begged to see a photo. But it
`seemed that no image existed. However, after almost giving up the
`search through his archives, Charles found a picture which we've
`scanned in as best we can. For those who are used to doing
`optimization at the push of an Excel button it's sobering to imagine
`how much hard work went in to devising the whole basis of HSP
`with such apparatus.
`
`Note for the 4*" Edition
`
`The world is changing to “apps” that can be used on all platforms
`
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`from phones through tablets to PCs and Macs. In the long term,
`HSPiP will have to be liberated from its reliance on the PC platform.
`For now that is impossible — apps and the variety of browsers place
`crippling limitations on what can be done, making any attempt at
`an app—based HSPiP futile. But to help us on the journey we have
`started the tradition of Power Tools — extra tools that aren't
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`absolutely required for day—to—day use in HSPiP but which will
`appeal to users with specific needs. The flexibility to create new
`Power Tools and, importantly, to allow users to upgrade quickly to
`the newest versions means that the HSPiP community can adapt
`quickly. And one of the key Power Tools is a Sphere Viewer which
`lets you send .hsd files to colleagues who do not have HSPiP,
`allowing them to see Sphere fits for themselves. The limitations on
`Power Tools are almost all to do with the different philosophies of
`different browsers with, inevitably, Internet Explorer being the one
`with the most problems and the least functionality for users.
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`The addition of Power Tools has not distracted us from HSPiP itself.
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`As promised, an improved Y—MB engine offers better predictions of
`HSP and other properties. The downside of that good news is that
`you will find that some molecules of interest to you will have
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`changed predicted values. As always with predictions, as a scientist
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`you have to choose which values to prefer. As we've often said,
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`precise prediction is impossible — we can only strive to reduce
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`errors across a broad range of molecules. There are refinements to
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`polymer predictions, the introduction of a prediction of EACN
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`(Effective Alkane Carbon Number) which are increasingly important
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`in terms of surfactant theory, especially HLD—NAC for which I've
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`written separate (and free) apps. We would have loved to have had
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`a breakthrough in appling HSP theory to surfactants, but it's a long
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`road ahead.
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`Between 3.1 and this 4”‘ Edition was 3.2 which continued the
`tradition of a steady stream of improvements based on user
`feedback. The three of us continue to greatly appreciated the ideas,
`challenges and bug reports from users. Together we have made the
`whole a much better package, which is why we continue to offer
`users free upgrades as a “thank you” for their contributions.
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`Madeurlalfllaiz
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`2£1t3§8:— Mgatlisi;
`;1i
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`https://WWw.p‘iI1'ka. com/ENG/HSP/E-Book/II1trod11oti011.hl1I11[9/6/20 16 5 :/28: 17 PM]
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`Astrazeneca Ex. 2092 p. 11