Loading…

Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses

Distribution coefficients, K mus, from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K mus with R 2 = 0.944 and SD = 0.267; construction of a training and test set shows that th...

Full description

Saved in:
Bibliographic Details
Published in:Chemical research in toxicology 2006-06, Vol.19 (6), p.801-808
Main Authors: Abraham, Michael H, Ibrahim, Adam, Acree, William E
Format: Article
Language:English
Subjects:
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3
cites cdi_FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3
container_end_page 808
container_issue 6
container_start_page 801
container_title Chemical research in toxicology
container_volume 19
creator Abraham, Michael H
Ibrahim, Adam
Acree, William E
description Distribution coefficients, K mus, from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K mus with R 2 = 0.944 and SD = 0.267; construction of a training and test set shows that the LFER can predict further values to around 0.30 log units. The combination of the log K mus values with values for air to blood yields distribution coefficients from blood to muscle, log P mus, for 110 VOCs; the corresponding LFER has R 2 = 0.537 and SD = 0.207 and a predictive capability of 0.22 log units. We also collected data on the distribution of drugs from blood or plasma to muscle and showed that the two sets of data can be combined. A LFER for blood/plasma to muscle for 59 drugs has R 2 = 0.745 and SD = 0.253 and a predictive capability of 0.25 log units. Finally, we show that the in vitro data on VOCs and the in vivo data on drugs can be combined; a LFER on the total data for 163 compounds has R 2 = 0.595, SD = 0.220, and a predictive capability of about 0.25 log units.
doi_str_mv 10.1021/tx050337k
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_68086315</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>19333449</sourcerecordid><originalsourceid>FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3</originalsourceid><addsrcrecordid>eNqF0U9rFDEYBvAgil2rB7-A5KLgYeybfzMZb-u2q8IurVjFW8gkmSXtzGSbzED3IHj1a_pJjO5SPQiecnh-PIH3QegpgVcEKDkZb0EAY9X1PTQjgkIhgMB9NANZs4JS-eUIPUrpCoBkXj1ER6SsJDBRz9DXuY94DHg9JdM5rAeL33Qh2JOLTqde_xWd-jRG30yjDwMOLf4cOj36HJzHjR68wYvQb8M02PS75TROm_T6x7fveOUHpyNeRufw2eDiZofng-52yaXH6EGru-SeHN5j9Gl5drl4V6zO375fzFeF5qQaC8l1zbirG8tAcAm2pVbqUjYVtK6uKGm4sazmRHNhLM-OUihJaYRjVDSGHaMX-95tDDeTS6PqfTKu6_TgwpRUKUGWjIj_QlIzxjivM3y5hyaGlKJr1Tb6XsedIqB-jaLuRsn22aF0anpn_8jDChkUe5BP7G7vch2vVVmxSqjLi49qXQJfrtYL9SH753uvTVJXYYr5nOkfH_8E0s6jNw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>19333449</pqid></control><display><type>article</type><title>Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Abraham, Michael H ; Ibrahim, Adam ; Acree, William E</creator><creatorcontrib>Abraham, Michael H ; Ibrahim, Adam ; Acree, William E</creatorcontrib><description>Distribution coefficients, K mus, from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K mus with R 2 = 0.944 and SD = 0.267; construction of a training and test set shows that the LFER can predict further values to around 0.30 log units. The combination of the log K mus values with values for air to blood yields distribution coefficients from blood to muscle, log P mus, for 110 VOCs; the corresponding LFER has R 2 = 0.537 and SD = 0.207 and a predictive capability of 0.22 log units. We also collected data on the distribution of drugs from blood or plasma to muscle and showed that the two sets of data can be combined. A LFER for blood/plasma to muscle for 59 drugs has R 2 = 0.745 and SD = 0.253 and a predictive capability of 0.25 log units. Finally, we show that the in vitro data on VOCs and the in vivo data on drugs can be combined; a LFER on the total data for 163 compounds has R 2 = 0.595, SD = 0.220, and a predictive capability of about 0.25 log units.</description><identifier>ISSN: 0893-228X</identifier><identifier>EISSN: 1520-5010</identifier><identifier>DOI: 10.1021/tx050337k</identifier><identifier>PMID: 16780359</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Air ; Animals ; Humans ; Muscles - drug effects ; Organic Chemicals - chemistry ; Organic Chemicals - pharmacology ; Pharmaceutical Preparations - chemistry ; Rats ; Volatilization</subject><ispartof>Chemical research in toxicology, 2006-06, Vol.19 (6), p.801-808</ispartof><rights>Copyright © 2006 American Chemical Society</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3</citedby><cites>FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16780359$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Abraham, Michael H</creatorcontrib><creatorcontrib>Ibrahim, Adam</creatorcontrib><creatorcontrib>Acree, William E</creatorcontrib><title>Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses</title><title>Chemical research in toxicology</title><addtitle>Chem. Res. Toxicol</addtitle><description>Distribution coefficients, K mus, from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K mus with R 2 = 0.944 and SD = 0.267; construction of a training and test set shows that the LFER can predict further values to around 0.30 log units. The combination of the log K mus values with values for air to blood yields distribution coefficients from blood to muscle, log P mus, for 110 VOCs; the corresponding LFER has R 2 = 0.537 and SD = 0.207 and a predictive capability of 0.22 log units. We also collected data on the distribution of drugs from blood or plasma to muscle and showed that the two sets of data can be combined. A LFER for blood/plasma to muscle for 59 drugs has R 2 = 0.745 and SD = 0.253 and a predictive capability of 0.25 log units. Finally, we show that the in vitro data on VOCs and the in vivo data on drugs can be combined; a LFER on the total data for 163 compounds has R 2 = 0.595, SD = 0.220, and a predictive capability of about 0.25 log units.</description><subject>Air</subject><subject>Animals</subject><subject>Humans</subject><subject>Muscles - drug effects</subject><subject>Organic Chemicals - chemistry</subject><subject>Organic Chemicals - pharmacology</subject><subject>Pharmaceutical Preparations - chemistry</subject><subject>Rats</subject><subject>Volatilization</subject><issn>0893-228X</issn><issn>1520-5010</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNqF0U9rFDEYBvAgil2rB7-A5KLgYeybfzMZb-u2q8IurVjFW8gkmSXtzGSbzED3IHj1a_pJjO5SPQiecnh-PIH3QegpgVcEKDkZb0EAY9X1PTQjgkIhgMB9NANZs4JS-eUIPUrpCoBkXj1ER6SsJDBRz9DXuY94DHg9JdM5rAeL33Qh2JOLTqde_xWd-jRG30yjDwMOLf4cOj36HJzHjR68wYvQb8M02PS75TROm_T6x7fveOUHpyNeRufw2eDiZofng-52yaXH6EGru-SeHN5j9Gl5drl4V6zO375fzFeF5qQaC8l1zbirG8tAcAm2pVbqUjYVtK6uKGm4sazmRHNhLM-OUihJaYRjVDSGHaMX-95tDDeTS6PqfTKu6_TgwpRUKUGWjIj_QlIzxjivM3y5hyaGlKJr1Tb6XsedIqB-jaLuRsn22aF0anpn_8jDChkUe5BP7G7vch2vVVmxSqjLi49qXQJfrtYL9SH753uvTVJXYYr5nOkfH_8E0s6jNw</recordid><startdate>20060619</startdate><enddate>20060619</enddate><creator>Abraham, Michael H</creator><creator>Ibrahim, Adam</creator><creator>Acree, William E</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U7</scope><scope>C1K</scope><scope>7X8</scope></search><sort><creationdate>20060619</creationdate><title>Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses</title><author>Abraham, Michael H ; Ibrahim, Adam ; Acree, William E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>Air</topic><topic>Animals</topic><topic>Humans</topic><topic>Muscles - drug effects</topic><topic>Organic Chemicals - chemistry</topic><topic>Organic Chemicals - pharmacology</topic><topic>Pharmaceutical Preparations - chemistry</topic><topic>Rats</topic><topic>Volatilization</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Abraham, Michael H</creatorcontrib><creatorcontrib>Ibrahim, Adam</creatorcontrib><creatorcontrib>Acree, William E</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Toxicology Abstracts</collection><collection>Environmental Sciences and Pollution Management</collection><collection>MEDLINE - Academic</collection><jtitle>Chemical research in toxicology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Abraham, Michael H</au><au>Ibrahim, Adam</au><au>Acree, William E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses</atitle><jtitle>Chemical research in toxicology</jtitle><addtitle>Chem. Res. Toxicol</addtitle><date>2006-06-19</date><risdate>2006</risdate><volume>19</volume><issue>6</issue><spage>801</spage><epage>808</epage><pages>801-808</pages><issn>0893-228X</issn><eissn>1520-5010</eissn><abstract>Distribution coefficients, K mus, from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K mus with R 2 = 0.944 and SD = 0.267; construction of a training and test set shows that the LFER can predict further values to around 0.30 log units. The combination of the log K mus values with values for air to blood yields distribution coefficients from blood to muscle, log P mus, for 110 VOCs; the corresponding LFER has R 2 = 0.537 and SD = 0.207 and a predictive capability of 0.22 log units. We also collected data on the distribution of drugs from blood or plasma to muscle and showed that the two sets of data can be combined. A LFER for blood/plasma to muscle for 59 drugs has R 2 = 0.745 and SD = 0.253 and a predictive capability of 0.25 log units. Finally, we show that the in vitro data on VOCs and the in vivo data on drugs can be combined; a LFER on the total data for 163 compounds has R 2 = 0.595, SD = 0.220, and a predictive capability of about 0.25 log units.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>16780359</pmid><doi>10.1021/tx050337k</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0893-228X
ispartof Chemical research in toxicology, 2006-06, Vol.19 (6), p.801-808
issn 0893-228X
1520-5010
language eng
recordid cdi_proquest_miscellaneous_68086315
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Air
Animals
Humans
Muscles - drug effects
Organic Chemicals - chemistry
Organic Chemicals - pharmacology
Pharmaceutical Preparations - chemistry
Rats
Volatilization
title Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs:  Linear Free Energy Analyses
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T17%3A06%3A43IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Air%20to%20Muscle%20and%20Blood/Plasma%20to%20Muscle%20Distribution%20of%20Volatile%20Organic%20Compounds%20and%20Drugs:%E2%80%89%20Linear%20Free%20Energy%20Analyses&rft.jtitle=Chemical%20research%20in%20toxicology&rft.au=Abraham,%20Michael%20H&rft.date=2006-06-19&rft.volume=19&rft.issue=6&rft.spage=801&rft.epage=808&rft.pages=801-808&rft.issn=0893-228X&rft.eissn=1520-5010&rft_id=info:doi/10.1021/tx050337k&rft_dat=%3Cproquest_cross%3E19333449%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a417t-84a934e9bd305480df2d8a68b70fe9721b4cd3941a45cd49bd220616c5e325bc3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=19333449&rft_id=info:pmid/16780359&rfr_iscdi=true