flowchart 05-12-2016
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This document outlines a framework for assessing chemicals that includes evaluating existing chemicals of concern, existing alternatives, developing new chemicals, and assessing chemicals through various methods like physical chemistry analysis, in vivo and in vitro toxicology studies, data analytics, and computational methods. The framework also includes hazard assessment, exposure assessment, ecotoxicology assessment, risk assessment, and regulatory analysis to determine if a chemical should be accepted, implemented, or further developed.
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flowchart 05-12-2016
- 1. WORSE PRODUCT COMPO- SITION CHEMICALS OF CONCERN CHEMICAL FUNCTIONALITY EXISTING ALTERNATIVES R&D DE NOVO CHEMICALS STRUCTURES PHYSICAL CHEMISTRY CLASSICAL IN VIVO TOXICOLOGY IN VITRO ADVERSE OUTCOME PATHWAYS ENZYME DATA TOXICOGENOMICS DATA ANALY- TICS DATA GAPS READ-ACROSS/ QSAR / MOLECULAR TOXICOLOGY PRELIMINARY SCREENING HAZARD ASSESSMENT (REGULATORY) HAZARD ASSESSMENT PHYSICAL CHEMISTRY EXPOSURE ASSESSMENT TOXICOLOGY DATA ECOTOXICOLOGY DATA (REGULATORY) RISK ASSESSMENT REGULATORY ANALYSIS INTERIM LIFE CYCLE ASSESSMENT SUSTAINABILITY ECONOMICS ENGINEERING PERFORMANCE REGULATORY ANALYSIS ACCEPT DOCUMENT IMPLEMENT FRAMEWORK FOR ASSESSMENT OF CHEMICALS GREEN CHEMISTRY AND ENGINEERING CONFERENCE JUNE 14-16, 2016, PORTLAND, OR, USA Hans Plugge & Longzhu Shen 3E Company & Yale University Bethesda, MD & New Haven, CT hplugge@3ecompany.com & longzhu.shen@yale.edu After National Academy of Sciences, 2014 COMPUTATIONAL CHEMISTRY CHEMINFORMATICS PROBABILISTIC MODEL WORSE BETTER/EQUIVOCAL BETTER/EQUIVOCAL YES NO NO YES NO