1. Nano WG 12 March 2015 1 Why in the world do we need a nanomaterials description system? – How CODATA and VAMAS answers that question Co-Chairs John Rumble Steve Freiman Clayton Teague CODATA-VAMAS Working Group on the Description of Nanomaterials

2. Why a Description System for Nanomaterials? Motivation Chemical nomenclature is not enough Bulk materials descriptions cannot handle quantum and size effects Why care? Need method to Specify a specific nanomaterial (uniqueness) Correlate accurately a functionality (F) or property to a specific feature(s) F = f( x 1, x 2,…, x n ) If F is toxicity, critical to know which x i s are important and describe them accurately Nano WG 12 March 2015 2

3. Purpose of the Uniform Description System (UDS) To describe nanomaterials accurately and effectively on an international, multi-disciplinary basis To bridge the gap between chemistry (individual molecules) and bulk materials (10 23 atoms) Capture unique features of nanomaterials Build on work of ISO, OECD, IUPAC, IUCr, ASTM, others Prestandardization effort to be extended by SDOs and other groups Making it available at no charge and putting it in the public domain Nano WG 12 March 2015 3

4. UDS Works with both Nanomaterials Definitions ISO TC229 definition of a nanomaterial : “A Nanomaterial is a material with any external dimension in the nanoscale [approximately 1 nm to 100 nm] and or having internal structure or surface structure in the nanoscale.” The European Commission definition of a nanomaterial: “A natural, incidental or manufactured material containing particles, in an unbound state or as an aggregate or as an agglomerate and where, for 50 % or more of the particles in the number size distribution, one or more external dimensions is in the size range 1 nm - 100 nm. “In specific cases and where warranted by concerns for the environment, health, safety or competitiveness the number size distribution threshold of 50 % may be replaced by a threshold between 1 and 50 %. Nano WG 12 March 2015 4

5. What do we mean by the term “nanomaterial” UDS works with ISO definition EU definition Engineered, manufactured, and natural nanomaterials Individual nano-objects Collections of nano-objects Bulk materials containing nano-objects Bulk materials with nanoscale features Nano WG 12 March 2015 5

6. The Information Used for Reporting Data Nano WG 12 March 2015 6 Nanomaterial Measurement Conditions Properties and Functionalities Under Has

7. The Information Used for Reporting Data Nano WG 12 March 2015 7 Description of Nanomaterial Measurement Conditions Properties and Functionalities Under Has Definition of the property, data values, units, uncertainty, etc. Method, equipment, test conditions, etc.

8. The Information Used for Reporting Data Nano WG 12 March 2015 8 Description of Nanomaterial Measurement Conditions Properties and Functionalities Under Has Definition of the property, data values, units, uncertainty, etc. Method, equipment, test conditions, etc. What the UDS Does

9. The Information Used for Reporting Data Nano WG 12 March 2015 9 Description of Nanomaterial Measurement Conditions Properties and Functionalities Under Has Definition of the property, data values, units, uncertainty, etc. Method, equipment, test conditions, etc. What the UDS Does What test method standards do

10. What does it mean to “identify” a nanomaterial? Uniqueness: The ability of a description system to differentiate one nanomaterial from all other nanomaterials and to establish which particular nanomaterial is being described within a broad range of disciplines and user communities Equivalency: The ability of a description system to establish that two nanomaterials, as assessed by different disciplines or user communities, are the same to whatever degree desired. Nano WG 12 March 2015 10

11. Approach Reviewed work of Nanotechnology committees ISO, ASTM, OECD Nanoinformatics resources (NPO, NMR) Materials data standards and databases Modeling of engineering information Survey of nano community Nano WG 12 March 2015 11

12. Approach Reviewed work of Nanotechnology committees ISO, ASTM, OECD Nanoinformatics resources (NPO, NMR) Materials data standards and databases Modeling of engineering information Survey of nano community Concluded Must be systematic Use terminology nano- community understands Take advantage of existing work (IUCr, IUPAC, ISO) Break model into manageable pieces (ASTM E49, CEN/SERES, ISO 10303) Define things carefully Nano WG 12 March 2015 12

13. What kind of information is needed to describe (“identify”) a nanomaterial? Nano WG 12 March 2015 13 Nanomaterial Uniform Description System (UDS) General Identifiers Characterization Nano-object Bulk material containing individually identifiable nano-objects Collection of nano-objects Bulk material that has nanoscale features Production Specifications

14. What kind of information is needed to describe (“identify”) a nanomaterial? Nano WG 12 March 2015 14 Nanomaterial Uniform Description System (UDS) General Identifiers Characterization Nano-object Bulk material containing individually identifiable nano-objects Collection of nano-objects Bulk material that has nanoscale features Production Specifications Covered in present UDS

15. Nano WG 12 March 2015 15 M AJOR I NFORMATION C ATEGORIES U SED TO D ESCRIBE A N ANOMATERIAL Information Category Description General Identifiers General names and classes for a nanomaterial Characterization Measurement results that taken together uniquely describes physical, chemical, structural, and other characteristics of a nanomaterial Production General and specific information describing the production of a nanomaterial. Production is assumed to have a distinct initial phase followed by one or more post-production phases Specification Detailed information about specification documentation according to which a nanomaterial has been produced or documented.

16. Characterization of a Nano-Object Following categories describe an individual nano-object 1.Shape 2.Size 3.Chemical composition 4.Physical structure 5.Crystallographic structure 6.Surface description Nano WG 12 March 2015 16

17. Collection of Nano-objects Following categories describe collections of nano-objects 1.Composition 2.Physical Structure 3.Interfaces 4.Surface 5.Size Distribution 6.Stability 7.Topology Nano WG 12 March 2015 17

18. Using the Categories Detailed descriptors included in version 1.0 of the UDS Use existing details where exists ISO TC 229 (shape), IUPAC (chemistry), IUCr (crystal structure), EU (size distribution), others Some areas need extensive work to define quantitative descriptors Surface description, topology, physical structure, stability UDS can be used as roadmap for identifying areas where better descriptions are required Nano WG 12 March 2015 18

19. Uses of the UDS Nanoinformatics Regulatory actions Standards developers Correlation of properties with nanomaterial features Researchers Purchase of nanomaterials Prediction of properties and evaluation of materials for use Nano WG 12 March 2015 19

20. Nanoinformatics Many groups will build data collections or measurement results Users in turn will want to use multiple data resources to gain access to comprehensive information The UDS provides a neutral backbone for building database schemas and ontologies Information from different resources can be then compared and contrasted correctly Nano WG 12 March 2015 20

21. Comparison with Existing Nanoinformatics Resources WG holding workshop in Washington DC area, June 2014, for nanoinformatics community to compare dictionaries, schemas and ontologies with UDS Compiling technical dictionary from the UDS tables Hopefully can compare descriptors and definitions with other nanoinformatics resources Number of significant gaps exist in critical areas (surfaces, topology, physical structure (one model does not fit all), stability) Nanoscience is progressing quickly and new description challenges are evolving Nano WG 12 March 2015 21

22. Prediction of properties and evaluation of materials for use Adoption of nanomaterials for use in products and other applications depends on the availability of reliable data about their performance under specified conditions The UDS provides a mechanism for consistent reporting of data as well as the use of data from multiple sources in design and performance prediction software Nano WG 12 March 2015 22

23. Groups Working with CODATA and VAMAS International Council for Science (ICSU) International Union of Pure and Applied Chemistry International Union of Toxicology International Union of Crystallography International Union of Pharmacology International Union of Materials Societies International Union of Biochemistry and Molecular Biology International Union of Pure and Applied Pure International Union of Physical and Engineering Science in Medicine International Union of Food Science and Technology International Union of Nutritional Science International Union n the Conservation of Nature International Union of Mathematical Sciences International Union of Biological Sciences Nano WG 12 March 2015 23

24. Review and Future WG has involved over 80 experts from 15 countries 14 international unions are members Representatives from ISO, ASTM, OECD Funding from International Council for Science (ICSU) Travel and workshops Five international and regional workshops held Presentations at numerous conferences/blogs/etc. Freely available at www.codata.org/nanomaterials Next steps Workshop for nanoinformatics community (Washington June 2015) Reaching out to standards development organizations Nano WG 12 March 2015 24