ActivityRelationship(ECOSAR)ModelforPredictingToxicit.pptVIP

Ecological Structure Activity Relationship (ECOSAR) Model for Predicting Toxicity;Purpose of Performing Aquatic Toxicity Assessment;Aquatic Toxicity;Aquatic Toxicity (cont.);Standard Aquatic Toxicity Profile;Types of Data Used to Perform Toxicity Screen for Chemical Assessments;Publicly Available Ecotoxicity Databases;More Publicly Available Ecotoxicity Databases;Category Data Indicates if EPA has identified a particular concern for the chemical class U.S. EPA Category Statements /opptintr/newchems/pubs/chemcat.htm 55 categories based on PMN data that have consistently been shown to induce toxic effects Review articles Pubmed searches Pubmed can be searched on-line at ;Limitations of Using Measured Data;Predicted data Structure Activity Relationships (SARs) Objective of SAR is to predict results of valid studies Toxicity generally increases as Kow increases until water solubility becomes too low Use of SAR facilitates completion of data collection and review;ECOSAR Computer program that uses chemical structure to predict toxicity of a chemical to aquatic organisms (SAR) Acute and chronic toxicity endpoints Fish, aquatic invertebrates, algae, and others Available for free download at: /opptintr/newchems/tools/21ecosar.htm ;Chemicals are grouped into classes. For each class, regression equations are used to relate predicted Kow to toxicity Example SAR, monoepoxides 48-Hour Daphnid LC50: Log LC50 (mM/L) = 0.036 - 0.567 log Kow SARs are based on measured toxicity data Toxicity is predicted at pH 7, TOC 2%, moderate water hardness (150 mg/L CaCO3), 100% active ingredient;How the Model is Developed and Expanded ;Log Kow;Other Types of SAR Equations In ECOSAR;Chemical Divisions in ECOSAR;Selected ECOSAR Chemical Classes with Excess Toxicity;Assessing Chemicals Not Yet Programmed in ECOSAR;Assessing Chemical Not Yet Programmed in ECOSAR (cont.);Special Cases;Running ECOSAR;ECOSAR – Chemical Hierarchy;ECOSAR – Data Entry (Cont.);Example Chemical;ECOSAR - Data Entry;S