<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:contributor>D.W. Schmedding</dc:contributor>
  <dc:contributor>M. Manes</dc:contributor>
  <dc:creator>C. T. Chiou</dc:creator>
  <dc:date>2005</dc:date>
  <dc:description>&lt;p&gt;&lt;span&gt;A volume-fraction-based solvent−water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (&lt;/span&gt;&lt;span class="NLM_inline-graphic"&gt;&lt;img src="https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/esthag/2005/esthag.2005.39.issue-22/es050729d/production/images/medium/es050729de10001.gif" alt="" data-mce-src="https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/esthag/2005/esthag.2005.39.issue-22/es050729d/production/images/medium/es050729de10001.gif"&gt;&lt;/span&gt;&lt;span&gt;&amp;nbsp;), is adapted to predict the octanol−water partition coefficient (&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;) from the liquid or supercooled-liquid solute water solubility (&lt;/span&gt;&lt;i&gt;S&lt;/i&gt;&lt;sub&gt;w&lt;/sub&gt;&lt;span&gt;), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g., halogenated aliphatic hydrocarbons, alkylbenzenes, halogenated benzenes, ethers, esters, PAHs, PCBs, organochlorines, organophosphates, carbamates, and amides-ureas-triazines), which comprise a total of 215 test compounds spanning about 10 orders of magnitude in&amp;nbsp;&lt;/span&gt;&lt;i&gt;S&lt;/i&gt;&lt;sub&gt;w&lt;/sub&gt;&lt;span&gt;&amp;nbsp;and 8.5 orders of magnitude in&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;. Except for phenols and alcohols, which require special considerations of the&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;&amp;nbsp;data, the correlation predicts the&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;&amp;nbsp;within 0.1 log units for most compounds, much independent of the compound type or the magnitude in&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;. With reliable&amp;nbsp;&lt;/span&gt;&lt;i&gt;S&lt;/i&gt;&lt;sub&gt;w&lt;/sub&gt;&lt;span&gt;and&lt;/span&gt;&lt;span class="NLM_inline-graphic"&gt;&lt;img src="https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/esthag/2005/esthag.2005.39.issue-22/es050729d/production/images/medium/es050729de10002.gif" alt="" data-mce-src="https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/esthag/2005/esthag.2005.39.issue-22/es050729d/production/images/medium/es050729de10002.gif"&gt;&lt;/span&gt;&lt;span&gt;&amp;nbsp;data for compounds of interest, the correlation provides an effective means for either predicting the unavailable log&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;&amp;nbsp;values or verifying the reliability of the reported log&amp;nbsp;&lt;/span&gt;&lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ow&lt;/sub&gt;&lt;span&gt;&amp;nbsp;data.&lt;/span&gt;&lt;/p&gt;</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>10.1021/es050729d</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>ACS</dc:publisher>
  <dc:title>Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes</dc:title>
  <dc:type>article</dc:type>
</oai_dc:dc>