RISK OF ENGINEERED NANOMATERIALS: DEVELOPMENT OF PREDICTION AND - - PowerPoint PPT Presentation

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May 18, 2023 132 likes •533 views

RISK OF ENGINEERED NANOMATERIALS: DEVELOPMENT OF PREDICTION AND ASSESSMENT TOOLS Jeffery Steevens and Amy Bednar US Army Engineer Research and Development Center Nanoinformatics Conference 8 December 2011 Background: Army Nanotechnologies

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RISK OF ENGINEERED NANOMATERIALS:

DEVELOPMENT OF PREDICTION AND ASSESSMENT TOOLS

Jeffery Steevens and Amy Bednar US Army Engineer Research and Development Center Nanoinformatics Conference 8 December 2011

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Background: Army Nanotechnologies

  • Significant investment in innovative research for new

technologies that use novel or high performance materials (Army S&T Plan, 2010).

  • $450 Million/annually by Department of Defense (NNI)
  • Explosives, propellants, armor, textiles, sensors

Energetics

Stronger / lighter armor

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Do nanomaterials need special consideration because of their size?

Emerging Defense Technologies

  • Coatings
  • Energetics
  • Textiles
  • Composites

Raw Materials Nanomaterial Production Nanotechnology Manufacture Deployment and Operations Disposal / Recycling

Conceptual Model, Characterization, Risk Analysis Acquisition Support

  • RDTE
  • Management
  • Decision

Analysis

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Solution..

  • Proactively assess potential risks from technology; need an

80% solution

  • Current proposed approaches:

► Empirical data ► Bayesian belief network (Lowry, 2010) ► Life cycle approaches

(Seager and Linkov, 2009)

► Best professional judgment and

Multi Criteria Decision Analysis (Tervonen et al., 2009)

► Comprehensive Environmental

Assessment (EPA, Mike Davis)

► WINGS™, Air Force Research Laboratory

From Tervonen et al., 2009

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Comprehensive Environmental Assessment

What is CEA?

  • Framework and a process
  • Integration of risk-based

approach over the life cycle Features of CEA

  • Is qualitative and quantitative
  • Used as a framework for

making comparisons

  • Provides guidance for risk

managers for adaptive management, monitoring, tradeoffs

  • Can be used to identify data

gaps and research priorities

Adapted from Davis, 2007 Previously used for nano Ti, nano Ag, MTBE

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Comprehensive Environmental Assessment

6

CEA Process, From Davis 2010

Humans

Life Cycle Stages Environmental Pathways Fate & Transport Exposure-Dose Effects

Cradle Grave Inception Impact

Environmental Compartments &/or Gateways

Wastewater Treatment Air Natural Waters Soils / Sediments Landfills Environmental Conditions

  • pH
  • Salinity
  • Temperature
  • Flow regime

Concurrent Substances

  • NOM
  • Co-contaminants

like Arsenic Quantities, Methods, Properties

Organisms

Single Celled Humans Animal Models Plant Models

Aquatic Terrestrial

Plant Models Animal Models Whole body Systems Organs Cell Membrane Cell Organelles

M e c h a n i s m M e a s u r e m e n t & C h a r a c t e r i z a t i

  • n
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CEA for Nano Aluminum Energetics

  • Informa(on ¡gathering, ¡review ¡peer-­‑reviewed ¡literature, ¡

Interview ¡DoD ¡researchers, ¡site ¡

  • Work ¡closely ¡with ¡technology ¡developers ¡and ¡manufacturers; ¡

Iden(fy ¡EHS ¡concerns ¡and ¡cri(cal ¡data ¡gaps. ¡ ¡ ¡

TEM of nano aluminum developed for energetic and propellant; Plasma reactor pilot plant; Courtesy of Chris Haines, ARDEC Ramping up for potential production of nano-based energetics at Holston AAP; releases in WWTP Use of Al nanoparticles in propellants limited

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What is Fate of NP?

Robert McElroy, Army Times

120 ¡mm ¡tank ¡gun, ¡105, ¡155 ¡mm ¡ howitzer, ¡ ¡60 ¡mm ¡mortars ¡

Data ¡from ¡Jenkins, ¡2005 ¡

Data ¡from ¡ ¡Taylor, ¡2004 ¡

DLVO predicts repulsion and subsequent agglomeration in aqueous systems, Chappell 2011 http://demonstrations.wolfram.com/

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What are Effects of NP?

Kennedy et al., EST, 2010

Formation of metal complexes

POC DOC CO32- Cl- . . . Particle Me2+ H+ Na+ Ca2+ Mg2+

Competitive Binding at Ligand

Biotic Surface (cell membrane)

PVP nano Ag in Lumbriculus cross section; Laird; Coleman et al., new data

nAg (total) nAg (fractionated) Ag+ as AgNO3 nAg (total) nAg (fractionated) Ag+ as AgNO3

LC50 (ug/L)

20 40 60 80 Daphnia magna Pimephales promelas

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Goal: Develop tools to support predictions and decision-making

  • Wide range of new technologies using composites,

dispersed NP, coatings…all behave differently.

  • Cannot collect laboratory data on all materials

Need:

  • 1. Evaluate potential risks over the life-cycle of a

technology → Conceptual Model Developer

  • 2. Fate and toxicity predictions as well as documentation

→ NanoExPERT

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  • User friendly desktop and web interface application that will

facilitate the user building the concept model of the life cycle and risk pathways for a material and/or chemical by using a series of questions which will trigger connections.

  • Output of the model would be a report with graphic and text

description outlining the specific constituents and processes

  • f the material CEA.

CEA Conceptual Model Developer

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  • Tier 1 Questions

– At least 1 Yes/No/Maybe Yes (to trigger connection, “maybe” would be a dotted line) – Key questions at this level – Based on best professional judgment – These set up the pathways – Should take 10 – 15 minutes to answer.

  • Tier 2 Questions

– Specific details – May require additional research or NanoExPERT – Could be imported from another source

  • Flag when the user doesn’t

know to incorporate Value of Information

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  • Internet-accessible predictive model regarding the

potential ecological risk posed by nanoparticles based on chemical, physical, or otherwise biological data input from experimentation

  • Predict environmental fate and effects of proposed

formulations that include nanomaterials in order to make sound environmental and safety decisions early in the design process

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

Objective

NanoExPERT: Nanomaterials Experiment-based Predictor of Environmental Risk and Toxicity

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Home Page/Main Menu

https://nanoexpert.army.mil

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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About Screen

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Contact Us Screen

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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A user does not have to login in order to view website; the website is public.

Login Screen

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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 Public: All individuals will be able to read information and run

models and calculations.

 Researchers: These individuals will have special access where

they can submit data to be reviewed and possibly uploaded to the

  • database. To be part of this user group, they will have to be

approved by the administrator user.

 Administrator: These individuals will review the information from

the researcher user for validity and will have access to write to the database.

Researcher Administrator

Login Screen: 3 Levels of Access

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Database Lookup

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Add To Database

Need Researcher Access

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Add To Database

Need Administrator Access

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Opening Page

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Materials Page

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Media Page

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Physical, Chemical, Model and Calculations Page

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Biological Effects Page

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Hazard Page

Currently Equally Weighted

 Predictive potential ecological risk

posed by nanoparticles based on chemical, physical, and/or biological data

 Hierarchical clustering  Others  Incorporate Value of Information

(VoI)

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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Prediction – Report

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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DLVO

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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  • Particulate properties influence exposure and toxicity
  • Agglomeration and dispersion

► DLVO predicts repulsive nature between particles and subsequent

agglomeration in aqueous systems; affected by chelators and surfactants.

  • Solubility

► Metal nanoparticles, Ksp is used to estimate the ratio of soluble versus

particulate (+ complex pairing with anions).

Fate of Nano Ag in Aqueous Systems

Derjaguin, Landau, Verwey and Overbeek

http://demonstrations.wolfram.com/ InteractionEnergiesBetweenSphericalColloidalParticlesInASymm/

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DLVO

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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 Database  Create additional tables for ease of searching  Collaborate with scientists to  Further narrow down search parameters  Rename fields/values to be more meaningful  Depending on access controls, connect to other databases  Set up relational schema with ours  Incorporate TiO2 data into database  Results  Change format based on feedback (“pretty up”)  Add graphs dynamically  Export results to spreadsheet

Planned Future Work

NanoExPERT: Development of Predictive Tools for Nanomaterials Risk Analysis

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  • Dr. Amy Bednar

Research Mathematician Information Technology Laboratory US Army Engineer Research and Development Center Amy.E.Bednar@usace.army.mil

  • Dr. Jeffery A. Steevens

Senior Scientist-Biotechnology Environmental Laboratory U.S. Army Engineer Research and Development Center Jeffery.A.Steevens@us.army.mil

http://el.erdc.usace.army.mil/nano/