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Science for Diplomats at EC-90 Expanding Chemical Universe

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Science for Diplomats at EC-90 Expanding Chemical Universe 1 The Expanding Chemical Universe: From C1 to C10 and Beyond Science for Diplomats at EC-90 The Hague, 12 March 2019 Starring: Mr Cheng Tang, SAB Chair Dr Jonathan E. Forman, Science Policy Adviser and SAB Secretary Mr Peter Brud, Ms Maria Hemme, and Ms Giovanna Pontes Office of Strategy and Policy With special guest star Ms Andrea Dymytrova 2 Let us Know You are Here! 3 4 “Given the substantial changes in chemistry and chemical industry since the schedules were finalised a quarter century ago, a review of the schedules should be considered to assess whether: (a) the chemicals currently listed are in the appropriate Schedule, and (b) any toxic chemicals or specific precursors should be added to or removed from the Schedules.” 5 “Given the substantial changes in chemistry and chemical industry since the schedules were finalised a quarter century ago, a review of the schedules should be considered to assess whether: (a) the chemicals currently listed are in the appropriate Schedule, and (b) any toxic chemicals or specific precursors should be added to or removed from the Schedules.” 6 Why DoBefore We Monitor We Begin… Science? . Listen to the Science Adviser . Stamp words as you hear them! . A stamped horizontal, vertical or diagonal row of 5 “wins” . 1st person to get a Bingo wins “acetylcholinesterase” . Next prizes are “Schedule 1” Key Chains . After 1st Bingo, 1st Bingo in a chair wins a model kit 7 Why DoBefore We Monitor We Begin… Science? . Listen to the Science Adviser . Stamp words as you hear them! . A stamped horizontal, vertical or diagonal row of 5 “wins” . 1st person to get a Bingo wins “acetylcholinesterase” . Next prizes are “Schedule 1” Key Chains . After 1st Bingo, 1st Bingo in a chair wins a model kit 8 9 10 What Do You Remember? 11 Lets Quickly Review Where we left of from July How are chemicals organized in the Schedules? 12 Answers from Participants 13 14 29 Single chemical substances 3 Groups of chemicals 3 Shown here as pairs of stereoisomers (15 total chemical substances) 15 and 11 “families” of chemical weapons agents and precursors 5 in Schedule 1, 6 in Schedule 2 29 Single chemical substances 3 Groups of chemicals 3 Shown here as pairs of stereoisomers (15 total chemical substances) All 11 families cover organophosphorus chemicals (8) or amines (3) These types of chemicals are also Scheduled as specific chemicals and in groups 16 Lets Quickly Review Where we left of from July How are chemicals organized in the Schedules? How many actual chemicals are listed in the Schedules? 17 Answers from Participants 18 How Many Actual Chemicals are in the Schedules? 19 How Many Actual Chemicals are in the Schedules? All the listed specific chemicals have a Chemical Abstracts Service (CAS) Registry Number descriptions/formulas Specific chemicals 20 How Many Actual Chemicals are in the Schedules? All the listed specific chemicals have a Chemical Abstracts Service (CAS) Registry Number descriptions/formulas There is an infinite (indeterminate) Specific chemicals number of Scheduled Chemicals (with three exemptions: “infinity minus three”) 21 To Make Sense of all of this Requires a Discussion of Chemistry (Atoms, Molecules and Math!) 22 What do Scheduled Chemicals Look Like? 23 What do Scheduled Chemicals Look Like? 24 What do Scheduled Chemicals Look Like? Water molecules! DOI: 10.1038/ncomms14313 25 Recognizing How a Chemical “Behaves” is all About the Atoms! 26 Recognizing How a Chemical “Behaves” is all About the Atoms! 27 Recognizing How a Chemical “Behaves” is all About the Atoms! 28 There are 118 Types of Atoms (at least for now…) 29 There are 118 Types of Atoms (at least for now…) Atoms found in chemical weapon agents Additional atoms (halogens) that might be found in Schedule 2B.05 chemicals 30 There are 118 Types of Atoms (at least for now…) Atoms found in chemical weapon agents Schedule 2B.04: All atoms are theoretically possible! (“X” can be anything except Carbon) Chemicals, except for those listed in Schedule 1, containing a phosphorus atom to which is bonded one methyl, ethyl or propyl (normal or iso) group but not further carbon atoms An indeterminate number of possibilities… Additional atoms (halogens) that might be found in Schedule 2B.05 chemicals 31 Chemicals are Defined by the Types of Atoms and Bonds 32 Chemicals are Defined by the Types of Atoms and Bonds 33 Chemical Behavior is Dictated by the Types of Atoms and Bonds 34 What do Scheduled Chemicals Look Like? “Double Bond” “Triple “Single Bond” Bond” 35 Colour scheme of your model kit 36 Colour scheme of your model kit Molecular structure = It’s ok to be lazy and not use the letter Connected atoms “C” and not show the H atoms Sarin Nitrogen mustard (HN-3) 37 Colour scheme of your model kit Molecular structure = It’s ok to be lazy and not use the letter Connected atoms “C” and not show the H atoms Sarin Nitrogen mustard (HN-3) 38 The Problem with Lazy… The same or different? 39 The Problem with Lazy… The same or different? The same! Both are C10 with identical connectivity between atoms . Molecules are not “rigid” and can exist and be illustrated in a variety of configurations! 40 41 Understanding Scheduled Chemicals . Example of a Specific Chemical: Schedule 3B.14 Thionyl chloride CAS 7719-09-7 From OPCW Handbook on Chemicals From chemspider.com 42 Understanding Scheduled Chemicals . Example of a Group of Related Chemicals: Schedule 1A.04 43 Understanding Scheduled Chemicals . Example of a Group of Related Chemicals: Schedule 1A.04 44 Understanding Scheduled Chemicals . Example of a Group of Related Chemicals: Schedule 1A.04 45 Understanding Scheduled Chemicals . Example of a Group of Related Chemicals: Schedule 1A.04 46 Understanding Scheduled Chemicals . Example of a Group of Related Chemicals: Schedule 1A.04 47 What About Families? 48 Answers from Participants 49 “O - Alkyl (≤ C10, incl. cycloalkyl) alkyl (Me, Et, n-Pr or i-Pr)-phosphonofluoridate” C (alkyl group #1) B (alkyl group #2) A A: “phosphonofluoridate” “carbon atom” B: the “carbon atom” is part of an alkyl group… which is Me, Et, n-Pr or i-Pr C: There is one other alkyl group : “≤ C10, incl. cycloalkyl” attached to the “O” with the single bond… (“≤ C10, alkyl, including cycloalkyl”) (Me, Et, n-Pr, or i-Pr) 50 There is an Easier Way… 1 R ≤ C10 alkyl, including cycloalkyl R2 = Me, Et, n-Pr, i-Pr R = “the rest of the molecule” (a “moiety”) 51 “Alkyl” is a Substructure of an “Alkane” . An alkane is a molecule that is composed of carbon (C) and hydrogen (H) atoms . Each carbon atom has four single bonds – to four other atoms (can be carbon or hydrogen) . Each hydrogen atom has one single bond to a carbon atom . Alkanes are a type of hydrocarbon (Verification Annex) 52 “Alkyl” is a Substructure of an “Alkane” . An alkane is a molecule that is composed of carbon (C) and hydrogen (H) atoms . Each carbon atom has four single bonds – to four other atoms (can be carbon or hydrogen) . Each hydrogen atom has one single bond to a carbon atom . Alkanes are a type of hydrocarbon (Verification Annex) 53 From C1 to C3… . Does your C1 Alkane look like this? Methane, CH4 . Now build a C2 alkane Ethane, C2H6 . And finally, build a C3 alkane Propane, C3H8 = 54 From C1 to C3… . Does your C1 Alkane look like this? Methane, CH4 . Now build a C2 alkane Ethane, C2H6 Did anyone build one of these? . And finally, build a C3 alkane Cyclopropane Propane, C3H8 C3H6 = The smallest “cycloalkane” 55 Cycloalkanes “Cubane” “Strained Bonds” Six-membered ring Still ways to allows for more optimal strain larger bonding geometry cycloalkanes! 56 Cycloalkanes “Strained Bonds” 57 From “Alkanes” to “Alkyls” . Remove one hydrogen atom (and the short bond to which is attached) . Attach the “alkyl group” to another molecular structure through one of the free bonds in your kit! “Me” From Methane to “Methyl” CH4 to CH3X “Et” From Ethane to “Ethyl” C2H6 to CH3CH2 X 58 What About Propane? 2 Isomers: “n-Pr” “i-Pr” 59 Significance of Carbon Atoms: Additional Molecular Possibilities Number of Alkyl Parent Alkane Alkyl Group Carbon Atoms Structures Structures C = 1 (“methyl” or “Me”) C = 2 R2 alkyl groups! (“ethyl” or “Et”) (“n-propyl” or “n-Pr”) (“iso-propyl” C = 3 or “i-Pr”) C = 4 alkanes a cycloalkane and an alkane with a cycle others ways to x connect the carbon atoms From C1 to C4: 10 Alkanes provide 15 possible alkyl groups All possibilities allowed for R1 from C1 to C10!60 Are these “O - Alkyl (≤ C10, incl. cycloalkyl) alkyl (Me, Et, n-Pr or i-Pr)-phosphonofluoridates”? 1 R ≤ C10 alkyl, including cycloalkyl R2 = Me, Et, n-Pr, i-Pr R1 = C10 R2 = i-Pr (C3) Yes R1 = R2 = Me (C1) (both are the same) Yes R1 = C7 R2 = Et (C2) Yes R1 = C11 R2 = C4 No 61 Your Turn to Explore “Chemical Space” 62 How Many Ways Can the Carbon and Hydrogen Atoms be Arranged? AcyclicAcyclic Attachment PossibilitiesPossibilities IsomersIsomers with with AttachmentAttachment Possibilities Possibilities C1C1 to to Cn Cn CarbonCarbon Atoms Atoms IsomersIsomers forfor R-XR-X cyclescycles forfor R-X R-X PossibilitiesPossibilities 11 11 11 00 00 1 1 22 11 11 00 00 2 2 33 11 22 11 11 5 5 4 2 4 4 7 16 4 2 4 4 7 16 5 3 8 10 39 63 5 3 8 10 39 63 6 5 17 26 84 164 6 5 17 26 84 164 7 9 39 71 374 577 7 9 39 71 374 577 8 18 89 ? ? > 666 8 18 89 ? ? > 666 9 35 211 ? ? > 877 9 35 211 ? ? > 877 10 75 507 ? ? > 1384 10 75 507 ? ? > 1384 For C8 to C10 cycloalkyls: a computational study is required to find the possibilities! > 1384 possible alkyl groups 1 > (4 X 1384 =) 5536 R ≤ C10 alkyl, including cycloalkyl R2 = Me, Et, n-Pr, i-Pr Schedule 1A.01 4 possible alkyl groups
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