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        A NEW EPA PESTICIDE DATABASE FOR ENVIRONMENTAL FATE AND  CHEMISTRY
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<p>
S.L. Liu, M.T. Shamim, J. Holmes, D. Spatz, T. Nguyen, A. Clem, I. Abdel-Saheb,
 F. khan, A.N. Shamim</p>
<p>
<a href="#background">BACKGROUND</a><br>
<a href="#intended">INTENDED USES</a><br>
<a href="#design">DATA BASE DESIGN</a><br>
<a href="#elements">ELEMENTS OF DATABASE</a><br>
<a href="#future">FUTURE WORK</a><br>
<a href="#basic">Database Fields for Pesticide Basic Physical and Chemical Information</a><br>
<a href="#hydrolysis">Database Fields for Hydrolysis</a><br>
<a href="#aerobic">Database Fields for Aerobic Soil Metabolism</a><br>
<a href="#adsorp">Database Fields for Adsorption and Desorption</a><br>
<a href="#contact">Contact</a>
</p>
<hr>
<p><a name="background"></a><strong>BACKGROUND</strong></p>
<p><ul>
<li><p>Registration of a pesticide use in the U.S.</p>
	<p><ul>
	<li><p>Manufacturers must submit  information on the environmental fate and chemical 	properties</p></li>
	<li><p>OPP conducts a thorough technical review</p></li>
	</ul></p>
</li>
<li><p>Historically study results stored as hard copy/scanned </p></li>
<li><p>Develop a user-friendly tool to allow government, industry, academia and the general public to search, and sort accurate, reviewed, up-to-date pesticide environmental fate and physico-chemical  information. </p></li>
</ul></p>
<hr>
<p><a name="intended"></a><strong>INTENDED USES</strong></p>
<p><ul>
<li><p>Provide input parameters for environmental fate and transport modeling:</p>
	<p><ul>
	<li><p>Aquatic and terrestrial ecological risk assessments</p></li>
	<li><p>Drinking water assessment (dietary risk)</p></li>
	<li><p>Comparative risk assessments </p></li>
	</ul></p>
</li>
<li><p>Evaluate variability in model input parameters</p></li>
<li><p>Analyze variability in reaction rate among different processes</p></li>
<li><p>Identify/classify persistent bioaccumulative toxic (PBT) chemicals</p></li>
<li><p>Provide information for endocrine disruptors priority setting</p></li>
</ul></p>
<hr>
<p><a name="design"></a><strong>DATA BASE DESIGN</strong></p>
<p><ul>
<li><p>Developed in Microsoft Access and converted to ORACLE for publication on Agency Web site</p></li>
<li><p>Includes searchable fields for citations (study reference, review date)</p></li>
<li><p>Relational</p></li>
<li><p>Limited to registered pesticide experimental data:</p>
	<p><ul>
	<li><p>Conducted using standard EPA guidelines and GLP methods</p></li>
	<li><p>EFED and AD reviewed and classified as scientifically sound</p></li>
	</ul></p>
</li>
<li><p>QA/QC data retrieval and data entry</p></li>
</ul></p>
<hr>
<p><a name="elements"></a><strong>ELEMENTS OF DATABASE</strong></p>
<p><em>Product Chemistry</em></p>
<p><ul>
<li><p>Guideline	(e.g., solubility in water, vapor pressure, dissociation constant(s), Kow)</p></li>
<li><p>Non-Guideline	(Henry’s Law constant)</p></li>
</ul></p>
<p><em>Environmental Fate and Transport</em></p>
<p><ul>
<li><p>Abiotic Degradation  </p></li>
<li><p>Biotic Degradation</p></li>
<li><p>Mobility</p></li>
<li><p>Bioconcentration  (fish or other organisms)</p></li>
<li><p>Natural Environment  (field dissipation)</p></li>
<li><p>Non-agricultural chemicals </p>
	<p><ul>
	<li><p>Aqueous Availability (antifoulants)</p></li>
	<li><p>Special Leaching (wood preservatives)</p></li>
	</ul></p>
</li>
</ul></p>
</p>
<hr>
<p><a name="future"></a><strong>FUTURE WORK</strong></p>
<p><ul>
<li><p>Add product chemistry and field dissipation data in the current database</p></li>
<li><p>Not all pesticides have been entered, continue effort to enter (188 entered currently)</p></li>
<li><p>Expand the database as new pesticides are registered</p></li>
<li><p>Continue QA review</p></li>
<li><p>Create website for database in April, 2004 </p></li>
</ul></p>
<hr>
<p><a name="basic"></a><strong>Database Fields for Pesticide Basic Physical and Chemical Information</strong></p>
<p><table border>
<tr><th colspan="2" scope="col" align="left">Common Name</th></tr>
<tr><th colspan="2" scope="col" align="left">PC Code (an identification number used by OPP/EPA for active ingredient)</th></tr>
<tr><td>Chemical Name</td><td>Henry's Law Constant (measured)</td></tr>
<tr><td>CAS Number</td><td>Henry's Law Constant (calculated)</td></tr>
<tr><td>Empirical Formula</td><td>Vapor Pressure</td></tr>
<tr><td>Molecular Formula</td><td>pK<sub>a</sub>1</td></tr>
<tr><td>SMILES Code</td><td>pK<sub>a</sub>2</td></tr>
<tr><td>Molecular Weight</td><td>pK<sub>b</sub>1</td></tr>
<tr><td>Solubility in Water</td><td>pK<sub>b</sub>2</td></tr>
<tr><td>Solubility in Solvent A</td><td>Boiling Point</td></tr>
<tr><td>Solubility in Solvent B</td><td>Melting Point</td></tr>
<tr><td>Kow</td><td>Density</td></tr>
</table></p>
<hr>
<p><a name="hydrolysis"></a><strong>Database Fields for Hydrolysis</strong><br>(data are normally available for more than one pH)</p>
<p><table border>
<tr><td colspan="2">pH 7</td></tr>
<tr><td colspan="2">Initial Test Substance (Parent or Degradate) Concentration</td></tr>
<tr><td colspan="2">Study Temperature</td></tr>
<tr><td colspan="2">Test Substance Half-Life</td></tr>
<tr><td colspan="2">Major Degradates Identified (could be more than 2 degradates)</td></tr>
<tr><th scope="col" rowspan="4">Degradate #1</td><td> - Time to Maximum Concentration</td></tr>
<tr><td>Maximum Concentration (µg/mL)</td></tr>
<tr><td>Maximum Concentration (% of applied)</td></tr>
<tr><td>Half-Life</td></tr>
<tr><th scope="col" rowspan="4">Degradate #2</td><td>-Time to Maximum Concentration</td></tr>
<tr><td>Maximum Concentration (µg/mL)</td></tr>
<tr><td>Maximum Concentration (% of applied)</td></tr>
<tr><td>Half-Life</td></tr>
<tr><td colspan="2">Comments - report other important information here, such as water source, sterilization, study period, buffers used</td></tr>
</table></p>
<hr>
<p><a name="aerobic"></a><strong>Database Fields for Aerobic Soil Metabolism</strong><br>(data are normally available for more than one soil)</p>
<p><table border>
<tr><td>Initial Test Substance (Parent or Degradate) Concentration</td><td colspan="2">Soil Taxonomic Clasification</td></tr>
<tr><td>Study Temperature</td><td colspan="2">Test Substance Half-Life</td></tr>
<tr><td>Soil Characteristics</td><td colspan="2">Major Degradates Identified (could be more than 2 degradates)</td></tr>
<tr><td>Soil pH</td><th scope="col" rowspan="4">Degradate #1</th><td>-Time to Maximum Concentration</td></tr>
<tr><td>% Organic Matter</td><td>Maximum Concentration (µg/mL)</td></tr>
<tr><td>% Organic Carbon</td><td>Maximum Concentration (% of applied)</td></tr>
<tr><td>Soil Texture</td><td>Half-Life</td></tr>
<tr><td>% Sand</td><th scope="col" rowspan="4">Degradate #2</th><td>-Time to Maximum concentration (days)</td></tr>
<tr><td>% Silt</td><td>Maximum Concentration (µg/mL)</td></tr>
<tr><td>%Clay</td><td>Maximum Concentration (% of applied)</td></tr>
<tr><td>Soil Mapping Unit</td><td>Half-Life</td></tr>
<tr><td colspan="3">Comments: report other important information here; such as source of soil</td></tr>
</table></p>
<hr>
<p><a name="adsorp"></a><strong>Database Fields for Adsorption and Desorption</strong><br>(data are normally available for more than one soil)</p>
<p><table border>
<tr><td>Soil pH</td><th colspan="2" scope="col">Soil #1</th><th colspan="2" scope="col">Soil #2</th><th colspan="2" scope="col">Soil #3</th><th colspan="2" scope="col">Soil #4</td></tr>
<tr><th scope="row">% Organic Matter</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">% Organic Carbon</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">Soil Texture</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row"> % Sand</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row"> % Silt</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">% Clay</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">Soil Mapping Unit</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">Soil Taxonomic Class.</th><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td><td colspan="2"> </td></tr>
<tr><th scope="row">Adsorption / Desorption</th><th scope="col">Ads.</th><th scope="col">Des.</th><th scope="col">Ads.</th><th scope="col">Des.</th><th scope="col">Ads.</th><th scope="col">Des.</th><th scope="col">Ads.</th><th scope="col">Des.</th></tr>
<tr><th scope="row">Kd</th><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td></tr>
<tr><th scope="row">Kf</th><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td></tr>
<tr><th scope="row">Koc</th><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td></tr>
<tr><th scope="row">1/n</th><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td><td> </td></tr>
<tr><th scope="row">Comments</th><td colspan="8">Include source of soils (locations)</td></tr>
</table></p>
<hr>
<p><a name="contact"></a><strong>Contact</strong></p>
<p>Larry Liu, Ph. D.<br>
<a href="mailto:liu.larry@epamail.epa.gov">liu.larry@epa.gov</a><br>
Office of Pesticide Programs<br>
Environmental Fate and Effects Division
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