Global Chemical Substance Regulations & Substance Lists

How Do I Calculate Substance Values?Disclaimer: The intention of this presentation is to highlight various different methodologies for calculating substance values, please use methods as applicable to the article(s) you produce, import or supply.

Created by: Raj Takhar, PhD ResearcherFirst Published: August 2016

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDContentsIntroductionExample Substances, Mixtures and ArticlesMolar Mass Calculation2-D Area Calculations3-D Surface Area CalculationsSafety Data Sheet Based ReportingTraditional Plating CalculationIMDS ExamplesConclusions

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDIntroductionThis document is part of a series of LinkedIn posts authored by myself entitled Searching the path towards sustainable chemical substance reporting.

Please spare some time to read through the posts as they are an integral part of understanding this topic.

If you have any comments, which address substance value calculations please email me sukhrajtakhar@hotmail.com , I am hoping to release a simple freeware application for substance calculations at the end of the series of posts.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDExample Substances, Materials and ArticlesThe examples shown in the table below will be used throughout this presentation to show different calculation methods (additional examples are provided in the Appendix One):

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDMolar Mass CalculationMass of one mole of a substance expressed in g/mol. Identify the substance to be analysed.List the elements which are contained within the substance.Identify the atoms which exist within each element (These can be derived from the substance molecular diagram). Note the number of times they appear, for example: O = 3, H = 2[note simplistic view]From the periodic table determine the atomic mass (atomic weight of each substance) O = 15.9994, H = 1.00794Multiply the atomic mass against the number of atoms: H 1.00794 * 2 = 2.015, O 15.9994 * 3 = 47.9982Add the two values together to derive Molar Mass:2.015 + 47.9982 = 50.0132 g/mol

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED2-D Area Calculations (i)Assume a 2-D engineering drawing which looks a little like this:

A simple analysis would be to break the 2-D into geometric shapes:

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED2-D Area Calculations (ii)Area of a Rectangle = width x height = w x hArea of a Square = side2 = a2Area of a Semi-Circle = ( x radius2)/2 = ( x r2)/2

Area of a Triangle = base x height x 1/2 = (b x h)/2

Area of shape = 9 + 5 + 6.28 + 3 = 23.28 cm2

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED3-D Surface Area Calculations (i)

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED3-D Surface Area Calculations (ii)Area of a Rectangle =Area of a Square = 6 x side2 = 6s2

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED3-D Surface Area Calculations (iii)Surface Area of shape = 54 + 42 + 20 + 100.48 = 216.48 cm2

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSafety Data Sheet Based Calculation (i)Identify the substance / mixture in use. This would come from a engineering drawing identify the material / process specification.

Determine the formulator / producer data - retrieve the relevant safety data sheet (this may be contained in your master chemical inventory list)

From the Safety Data Sheet, examine the concentration values within the mixture. For simplicity we will assume a mixture contains a 10% SVHC substance.

Some simple logic would be to state you purchase an amount of a mixture in volumes of 100g and consume 10g per article applied to.

Therefore if 10g of the mixture is applied to and article, a 10% SVHC content would be assumed at 1g.

Determine the weight of the article. From the Article weight determine if the % of the mixture applied to an article is > 0.1 % w/w.

If the mixture is > 0.1 % w/w then determine the SVHC content (in our example we assumed 10%) is > 0.1 % w/w.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSafety Data Sheet Based Calculation (ii)Identify SDS DataWhere an SVHC is present, but defined as a range within the SDS, assume worst case where a range for the SVHC is defined.Lets use a 2 mixtures combined into a new formulation which an article producer may use:

Mixture A:Epoxy Part AEpoxy Resin 25068-38-6 70 - 80 Kaolin 1332-58-7 20 - 30Mixture B:Epoxy Part BAliphatic Polymer Diamine 68911-25-1 40-70 Kaolin 1332-58-7 30-60 BIS(3-Aminopropyl) ether of diethylene glycol 42426-51-9 7-13 Toluene 108-88-3 0.1-1.0 Titanium Dioxide 13463-67-7 0-0.5 For simplicity lets as assume the formulation is 1:1, 50% Part A combined with 50% Part B

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSafety Data Sheet Based Calculation (iii)

We known the total of new mixture consists of 50% Part A and 50% Part B:Mixture A:Epoxy Part AEpoxy Resin 25068-38-6 70 - 80 Kaolin 1332-58-7 20 - 30Mixture B:Epoxy Part BAliphatic Polymer Diamine 68911-25-1 40-70 Kaolin 1332-58-7 30-60 BIS(3-Aminopropyl) ether of diethylene glycol 42426-51-9 7-13 Toluene 108-88-3 0.1-1.0 Titanium Dioxide 13463-67-7 0-0.5 Mixture A:Epoxy Part AEpoxy Resin 25068-38-6 70 - 80 75 75 * .50 = 37.5%Kaolin 1332-58-7 20 - 30 25 25 * .50 =12.75%Mixture B:Epoxy Part BAliphatic Polymer Diamine 68911-25-1 40-70 52.5 52.5 * .50 = 26.25%Kaolin 1332-58-7 30-60 42.0 42.0 * .50 = 21%BIS(3-Aminopropyl) ether of diethylene glycol 42426-51-9 7-13 4.975 4.975 * .50 =2.4875%Toluene 108-88-3 0.1-1.0 .5 Solvent Remove Titanium Dioxide 13463-67-7 0-0.5 .025 .025 * 0.5 = .0125%

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDUnderstanding Chemical Reactions (simple method)Surface area x density x thickness of coating = amount of substance used/applied.

Problems arise when two substances / mixtures applied to an article which may cause a chemical reaction, and in turn you have to consider the cured state properties of the mixtures:For example If you have substance/mixture A and substance/mixture B, each with a separate safety data sheet attached.Assume substance/mixture A is a paint (for example a paint primer containing strontium chromate) and substance/mixture B is an adhesive.When you mix substance/mixture A with substance/mixture B an chemical reaction occurs.As substance/mixture A contains strontium chromate, which in fact becomes a higher concentration on the surface of an article when mixed, and curing. This results in the volatile solvents in the primer and substance/mixture B evaporating.Essentially two substances could be mixed, reacted and then a new substance created which could be yet another CAS number in itself, as a chemical reaction has taken place.In this scenario additional analysis will need to take place, as the data is unavailable.

Have to make assumptions for the substance as delivered.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDTraditional Plating Calculation

This is the traditional method:

Surface Area of Article x Thickness of Article x Density of Article.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDIMDS Examples of Substance ReportingThe International Material Data System (IMDS) Ref[2], evolved from the automotive industry.Over the next few slides, different IMDS substance mass reporting methods are examined.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDIMDS Example 1: Fudge FactorsThe original IMDS analysis used best guess methods known as Fudge Factors which used a Something is better than nothing approach:

Coating Weights:Bolt: .005 x Part WeightWasher: .003 x Part Weight

Patch Weights:Patch Weight = 0.25 x Plate WeightA patch can be seen as an adhesive such as Loctite

This method is very simple (yet crude), but could be applied if calculated over a large batch size of say 100 articles to check for relevance.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDIMDS Example 2: Fastener Surface Area CalculatorAvailable from Ref[3]. This is a simple surface area calculation spreadsheet.

Screw:Diameter x LengthFor Example 1mm x 1mm = Surface of 0.17 CM2Stud: Diameter x LengthFor Example 1mm x 1mm = Surface of 0.04 CM2Nut: Diameter x Width Across FlatFor Example 1mm x 1mm = Surface of 0.07 CM2Washer: Outer Diameter x Inner Diameter x Height For Example 1mm x 6mm x 1mm = Surface of -0.33 CM2

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDConclusionsThis methods of substance calculations shown in this presentation are a starting point for review and comment.

The aim is to develop a set of applicable methods which can be used across multiple industry sectors.

I need input from viewers of this document to create a freeware tool. If you feel I could make any valid improvements, please email me sukhrajtakhar@hotmail.com

I look forward to hearing from you soon.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDAppendix One - Examples

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example A Aero EngineAn aero engine can be considered as very complex article, made up of potentially several thousand smaller articles (as these may be sold as separate spare parts).Identify material / process specifications which contain an SVHC Identify part numbers which reference the specifications that contain the SVHC > 0.1%Then either:Attempt to perform additional substance value calculations. With resultant > 0.1% parts identified as declarable. O5A report based on substance name and part description; orAccept the specifications will have > 0.1% SVHC content, then O5A report based on substance name and part description.Note this may require supplier declaration data if part manufacture is outsourced, and built against specification with lots of optional substances.

Picture Courtesy of : Pratt and Whitney PW4084 Turbofan

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example B Bicycle

The bicycle is made up from several smaller articles, some of which are shown in the figure to the left.These smaller articles may be sold as spares, as such the may contain SVHCs > 0.1% w/w.Lets assume the handle bar grips contain DEHP at > 0.1% w/w. As the smaller articles can be sold on their own, under the O5A principles, the rule would be to declare the DEHP content as being part the handle bar grip.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example C Electrical CableExamine a simple electrical cable.The cable is made up of copper wire which is protected by a PVC coating.

Assume that the PVC coating makes up 60% of the finished article, in this case the electrical cable.Assume that the PVC coating has x2 Substances:Bis (2-ethylhexyl)phthalate (DEHP) [CAS 117-81-7], used on outer white cover @ 60% concentration as defined on the Safety Data Sheet.Benzyl butyl phthalate (BBP) [CAS 85-68-7] used on inner strand covers @ 30% concentration as defined on the Safety Data Sheet.

Lets assume the inner strand cables (Blue / Green / Blue) make up 50% of the electrical cable weight, of which the PVC coating is 25%. The remaining outer white cable making the other 50%. Therefore:

BBP concentration: (30% concentration : 25 Weight) = 1.2% [declarable as over > 0.1%]DEHP concentration: (60% concentration : 50 Weight) = 1.2% [declarable as over > 0.1%]

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example D Personal Computer (PC)PC made up from several smaller articles.Lets assume the PC contains components such as a PCB which contains a capacitor which contains a SVHC.As the smaller article can be sold on their own, under the O5A principles, the rule would be to report the SVHC content, applicable to being found on a capacitor.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example E Plastic ChairInjection moulded article.Made from plastic pellets which contain an SVHC 0.10% C.I. Pigment Red 104.As we know the plastic pellets contain an SVHC > 0.1%, the C.I. Pigment Red 104 is declarable.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example F Printer CartridgeInkjet printer cartridge which fulfils 2 roles:(a) As a container of ink(b) The ink substance and mixture itself.

The coloured plastic may contain SVHC.The nozzle plate may contain a SVHC.The Ink may contain an SVHC.Break down the components of the cartridge into sub-components and then look the substances contained within each.Analyse the substance content to see which SVHC concentration is > 0.1% w/w.

Picture Courtesy of : Hewlett Packard

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example G Printed T-ShirtAssume a printed shirt consists of a fabric t-shirt which has a chemical applied in the form of a print, that contains an SVHC system.Assume:T-Shirt weighs 100gPaint used to print weighs 50gOf the paint there is an SVHC substance of about 10g.Assume a non-volatile substance content (solids) of 40%

Formulation(s) Concentration of SVHC paint:Conc subst. in paint = (100% / non-volatile) x 2% = = (100/40) x 2% = 0.125% w/w

Concentration of paint in printed shirt:Conc paint in t-shirt = 0.050kg/0.100kg = 50%

Final Calculation:Conc paint in t-shirt = Conc subst. in paint x Conc paint in t-shirt =(0.125%) x (50%) = 6.25 % w/w (> 0.1% there declarable)

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example H Sofa

The sofa is made up from several smaller articles, some of which are shown in the figure to the left.These smaller articles may contain SVHCs > 0.1% w/w.Lets assume the foam mattress, is taken from a much larger polyurethane piece, which in itself contains a substance called tris at > 0.1% w/w.As the smaller article can be sold on their own, under the O5A principles, the rule would be to report the tris content.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDSimple Example I ThermometerThermometer is classed as an article containing a liquid.Assume the liquid contains an SVHC substance.Determine if the SVHC substance content is > 0.1% w/w.

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVEDReferences'European CHemical Agency [ECHA] - Guidance on requirements in articles', Version 4.0, July 2016.http://www.mdsystem.com/imdsnt/startpage/index.jspIMDS Calculation of Fastener Surfaces

2016 SUKHRAJ TAKHAR ALL RIGHTS RESERVED