<!DOCTYPE html> <html xmlns="http://www.w3.org/1999/xhtml"> <head> <meta charset="utf-8" /> <meta http-equiv="Content-Type" content="text/html; charset=utf-8" /> <meta name="generator" content="pandoc" /> <meta name="viewport" content="width=device-width, initial-scale=1"> <meta name="author" content="Johannes Ranke" /> <meta name="date" content="2019-09-18" /> <title>Calculation of time weighted average concentrations with mkin</title> <style type="text/css">body { background-color: #fff; margin: 1em auto; max-width: 700px; overflow: visible; padding-left: 2em; padding-right: 2em; font-family: "Open Sans", "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 14px; line-height: 1.35; } #header { text-align: center; } #TOC { clear: both; margin: 0 0 10px 10px; padding: 4px; width: 400px; border: 1px solid #CCCCCC; border-radius: 5px; background-color: #f6f6f6; font-size: 13px; line-height: 1.3; } #TOC .toctitle { font-weight: bold; font-size: 15px; margin-left: 5px; } #TOC ul { padding-left: 40px; margin-left: -1.5em; margin-top: 5px; margin-bottom: 5px; } #TOC ul ul { margin-left: -2em; } #TOC li { line-height: 16px; } table { margin: 1em auto; border-width: 1px; border-color: #DDDDDD; border-style: outset; border-collapse: collapse; } table th { border-width: 2px; padding: 5px; border-style: inset; } table td { border-width: 1px; border-style: inset; line-height: 18px; padding: 5px 5px; } table, table th, table td { border-left-style: none; border-right-style: none; } table thead, table tr.even { background-color: #f7f7f7; } p { margin: 0.5em 0; } blockquote { background-color: #f6f6f6; padding: 0.25em 0.75em; } hr { border-style: solid; border: none; border-top: 1px solid #777; margin: 28px 0; } dl { margin-left: 0; } dl dd { margin-bottom: 13px; margin-left: 13px; } dl dt { font-weight: bold; } ul { margin-top: 0; } ul li { list-style: circle outside; } ul ul { margin-bottom: 0; } pre, code { background-color: #f7f7f7; border-radius: 3px; color: #333; white-space: pre-wrap; } pre { border-radius: 3px; margin: 5px 0px 10px 0px; padding: 10px; } pre:not([class]) { background-color: #f7f7f7; } code { font-family: Consolas, Monaco, 'Courier New', monospace; font-size: 85%; } p > code, li > code { padding: 2px 0px; } div.figure { text-align: center; } img { background-color: #FFFFFF; padding: 2px; border: 1px solid #DDDDDD; border-radius: 3px; border: 1px solid #CCCCCC; margin: 0 5px; } h1 { margin-top: 0; font-size: 35px; line-height: 40px; } h2 { border-bottom: 4px solid #f7f7f7; padding-top: 10px; padding-bottom: 2px; font-size: 145%; } h3 { border-bottom: 2px solid #f7f7f7; padding-top: 10px; font-size: 120%; } h4 { border-bottom: 1px solid #f7f7f7; margin-left: 8px; font-size: 105%; } h5, h6 { border-bottom: 1px solid #ccc; font-size: 105%; } a { color: #0033dd; text-decoration: none; } a:hover { color: #6666ff; } a:visited { color: #800080; } a:visited:hover { color: #BB00BB; } a[href^="http:"] { text-decoration: underline; } a[href^="https:"] { text-decoration: underline; } code > span.kw { color: #555; font-weight: bold; } code > span.dt { color: #902000; } code > span.dv { color: #40a070; } code > span.bn { color: #d14; } code > span.fl { color: #d14; } code > span.ch { color: #d14; } code > span.st { color: #d14; } code > span.co { color: #888888; font-style: italic; } code > span.ot { color: #007020; } code > span.al { color: #ff0000; font-weight: bold; } code > span.fu { color: #900; font-weight: bold; } code > span.er { color: #a61717; background-color: #e3d2d2; } </style> </head> <body> <h1 class="title toc-ignore">Calculation of time weighted average concentrations with mkin</h1> <h4 class="author">Johannes Ranke</h4> <h4 class="date">2019-09-18</h4> <p>Since version 0.9.45.1 of the ‘mkin’ package, a function for calculating time weighted average concentrations for decline kinetics (<em>i.e.</em> only for the compound applied in the experiment) is included. Strictly speaking, they are maximum moving window time weighted average concentrations, <em>i.e.</em> the maximum time weighted average concentration that can be found when moving a time window of a specified width over the decline curve.</p> <p>Time weighted average concentrations for the SFO, FOMC and the DFOP model are calculated using the formulas given in the FOCUS kinetics guidance <span class="citation">(FOCUS Work Group on Degradation Kinetics 2014, 251)</span>:</p> <p>SFO:</p> <p><span class="math display">\[c_\textrm{twa} = c_0 \frac{\left( 1 - e^{- k t} \right)}{ k t} \]</span></p> <p>FOMC:</p> <p><span class="math display">\[c_\textrm{twa} = c_0 \frac{\beta}{t (1 - \alpha)} \left( \left(\frac{t}{\beta} + 1 \right)^{1 - \alpha} - 1 \right) \]</span></p> <p>DFOP:</p> <p><span class="math display">\[c_\textrm{twa} = \frac{c_0}{t} \left( \frac{g}{k_1} \left( 1 - e^{- k_1 t} \right) + \frac{1-g}{k_2} \left( 1 - e^{- k_2 t} \right) \right) \]</span></p> <p>HS for <span class="math inline">\(t > t_b\)</span>:</p> <p><span class="math display">\[c_\textrm{twa} = \frac{c_0}{t} \left( \frac{1}{k_1} \left( 1 - e^{- k_1 t_b} \right) + \frac{e^{- k_1 t_b}}{k_2} \left( 1 - e^{- k_2 (t - t_b)} \right) \right) \]</span></p> <p>Often, the ratio between the time weighted average concentration <span class="math inline">\(c_\textrm{twa}\)</span> and the initial concentration <span class="math inline">\(c_0\)</span></p> <p><span class="math display">\[f_\textrm{twa} = \frac{c_\textrm{twa}}{c_0}\]</span></p> <p>is needed. This can be calculated from the fitted initial concentration <span class="math inline">\(c_0\)</span> and the time weighted average concentration <span class="math inline">\(c_\textrm{twa}\)</span>, or directly from the model parameters using the following formulas:</p> <p>SFO:</p> <p><span class="math display">\[f_\textrm{twa} = \frac{\left( 1 - e^{- k t} \right)}{k t} \]</span></p> <p>FOMC:</p> <p><span class="math display">\[f_\textrm{twa} = \frac{\beta}{t (1 - \alpha)} \left( \left(\frac{t}{\beta} + 1 \right)^{1 - \alpha} - 1 \right) \]</span></p> <p>DFOP:</p> <p><span class="math display">\[f_\textrm{twa} = \frac{1}{t} \left( \frac{g}{k_1} \left( 1 - e^{- k_1 t} \right) + \frac{1-g}{k_2} \left( 1 - e^{- k_2 t} \right) \right) \]</span></p> <p>HS for <span class="math inline">\(t > t_b\)</span>:</p> <p><span class="math display">\[f_\textrm{twa} = \frac{1}{t} \left( \frac{1}{k_1} \left( 1 - e^{- k_1 t_b} \right) + \frac{e^{- k_1 t_b}}{k_2} \left( 1 - e^{- k_2 (t - t_b)} \right) \right) \]</span></p> <p>Note that a method for calculating maximum moving window time weighted average concentrations for a model fitted by ‘mkinfit’ or from parent decline model parameters is included in the <code>max_twa_parent()</code> function. If the same is needed for metabolites, the function <code>pfm::max_twa()</code> from the ‘pfm’ package can be used.</p> <div id="refs" class="references"> <div id="ref-FOCUSkinetics2014"> <p>FOCUS Work Group on Degradation Kinetics. 2014. <em>Generic Guidance for Estimating Persistence and Degradation Kinetics from Environmental Fate Studies on Pesticides in Eu Registration</em>. 1.1 ed. <a href="http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics" class="uri">http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics</a>.</p> </div> </div> <!-- dynamically load mathjax for compatibility with self-contained --> <script> (function () { var script = document.createElement("script"); script.type = "text/javascript"; script.src = "https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"; document.getElementsByTagName("head")[0].appendChild(script); })(); </script> </body> </html>