<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0121-4004</journal-id>
<journal-title><![CDATA[Vitae]]></journal-title>
<abbrev-journal-title><![CDATA[Vitae]]></abbrev-journal-title>
<issn>0121-4004</issn>
<publisher>
<publisher-name><![CDATA[Facultad de Química Farmacéutica, Universidad de Antioquia]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0121-40042005000100006</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[MODELO QSAR PARA LA PREDICCIÓN DE LOS TIEMPOS DE VIDA MEDIA DE BIFENILOS POLICLORADOS EN HUMANOS]]></article-title>
<article-title xml:lang="en"><![CDATA[QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[OSPINO M]]></surname>
<given-names><![CDATA[Isaura]]></given-names>
</name>
<xref ref-type="aff" rid="A01"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[OLIVERO V]]></surname>
<given-names><![CDATA[Jesús]]></given-names>
</name>
<xref ref-type="aff" rid="A01"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[VIVAS R]]></surname>
<given-names><![CDATA[Ricardo]]></given-names>
</name>
<xref ref-type="aff" rid="A01"/>
</contrib>
</contrib-group>
<aff id="A01">
<institution><![CDATA[,Universidad de Cartagena Facultad de Ciencias Químicas y Farmacéuticas Grupo de Química Ambiental y computacional]]></institution>
<addr-line><![CDATA[Cartagena ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2005</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2005</year>
</pub-date>
<volume>12</volume>
<numero>1</numero>
<fpage>45</fpage>
<lpage>53</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0121-40042005000100006&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0121-40042005000100006&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0121-40042005000100006&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[La velocidad con que los bifenilos policlorados (PCBs) son eliminados en humanos, representada por sus períodos de vida media (t1/2), es de gran relevancia ambiental. En este trabajo, a partir de datos reportados en la literatura, se elabora una base de datos de esta variable tóxico-cinética de PCBs en humanos. 14 estructuras de PCBs son optimizadas energéticamente, haciendo previamente un barrido del ángulo diedro entre sus anillos fenilícos , utilizando AM1 para encontrar la conformación más estable. Los PCBs mono-orto sustituidos presentan un ángulo diedro aproximado de 120° y los poli-orto sustituidos de 90°. A partir de las estructuras optimizadas se calculan diversos descriptores moleculares, empleando el método B3LYP/6-31G**. Los descriptores son asociados con los t1/2 mediante análisis de regresión lineal múltiple. Este análisis revela que el t1/2 de PCBs es función de la sumatoria de cargas de átomos de cloro (&Sigma;QCl) y el valor total de cargas de carbonos en posición meta (&Sigma;QC-meta). El coeficiente de regresión es de 0.84 y P<0.01 (rango 1.2-24 años). Un análisis discriminante permite corroborar las características moleculares que mejor describen el t1/2. La función de discriminación realizada para dos grupos, encuentra que el descriptor &Sigma;QC-meta es el más importante para clasificar a los PCBs de acuerdo con su t1/2. Teniendo en cuenta que el metabolismo de PCBs depende de la sustitución de los carbonos en posiciones meta-para, ya que este inicia con la formación de epoxi-PCB en estos átomos, el descriptor electrónico &Sigma;QC-meta puede explicar este ambiente químico local y la susceptibilidad metabólica del congénero por isoenzimas citocromo P450 (CYPs).]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[The elimination rate of the polychlorinated biphenyls (PCBs) in humans is of great environmental importance, as represented by their half-lives (t1/2). Based on the literature, a database of this toxickinetic variable for PCBs in humans is elaborated. 14 PCB structures with known half-lives are optimized, making a previous scan of the dihedral angle between the two phenyl rings, using AM1 to find the most stable conformation. Substituted mono-orto PCBs present an approximate dihedral angle of 120°, and the substituted poly-orto of 90°. Several descriptors are calculated from optimized structures using B3LYP/6-31G**. The molecular descriptors are associated with the t1/2 values by multiple lineal regression analysis. This reveals that the t1/2 of PCBs is a function of the sum of atomic charges on the chlorine atoms (&Sigma;QCl) and the sum of atomic charges for the carbon atoms in meta position (&Sigma;QC-meta). The regression coefficient value of the prediction model is 0.84, and the Pvalue is <0.01 (range: 1.2-24 years). A discriminant analysis allows to verify the molecular characteristics that describe best the t1/2 of PCBs. The discrimination function carried out for two groups, finds that the descriptor &Sigma;QC-meta is the most important to classify the PCBs according to their t1/2. Taking in account that the metabolism of PCBs depends on the substitution of the carbon atoms in meta-para positions, since this begins with the formation of an epoxy-PCB in these atoms of the biphenyls, the electronic descriptor &Sigma;QC-meta can explain this local chemical environment and the metabolic susceptibility of the congener to degradation by cytochrome P450 isozymes (CYPs).]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[PCBs]]></kwd>
<kwd lng="es"><![CDATA[vida media]]></kwd>
<kwd lng="es"><![CDATA[carga atómica]]></kwd>
<kwd lng="es"><![CDATA[congéneros]]></kwd>
<kwd lng="es"><![CDATA[QSAR]]></kwd>
<kwd lng="es"><![CDATA[descriptor molecular]]></kwd>
<kwd lng="en"><![CDATA[PCBs]]></kwd>
<kwd lng="en"><![CDATA[half life]]></kwd>
<kwd lng="en"><![CDATA[atomic charge]]></kwd>
<kwd lng="en"><![CDATA[congener]]></kwd>
<kwd lng="en"><![CDATA[QSAR]]></kwd>
<kwd lng="en"><![CDATA[molecular descriptor]]></kwd>
</kwd-group>
</article-meta>
</front><body><![CDATA[  ]]></body><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kimbrough,]]></surname>
<given-names><![CDATA[RD]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Polychlorinated biphenyls and human health: an update]]></article-title>
<source><![CDATA[Crit Rev Toxicol]]></source>
<year>1995</year>
<volume>25</volume>
<page-range>133-163</page-range></nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="confpro">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Harrdon]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
<name>
<surname><![CDATA[Chana]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Concejero]]></surname>
<given-names><![CDATA[M.A]]></given-names>
</name>
<name>
<surname><![CDATA[Detrutos]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Gonzales]]></surname>
<given-names><![CDATA[M.J]]></given-names>
</name>
</person-group>
<source><![CDATA[Studies on aromatic compounds, remarkable difference in the molecular electrostatic potential and dipole moment of toxic and non-toxic polychlorinated biphenyls. Memorias de Dioxin 2002 Barcelona]]></source>
<year>2002</year>
<volume>59</volume>
<conf-name><![CDATA[22 International symposium on halogenated environmental organic pollutants and POPs]]></conf-name>
<conf-loc> </conf-loc>
<page-range>143-146</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Olivero]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<source><![CDATA[]]></source>
<year>1.99</year>
<month>9</month>
</nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Letcher]]></surname>
<given-names><![CDATA[R. J]]></given-names>
</name>
<name>
<surname><![CDATA[Klasson-Wehler]]></surname>
<given-names><![CDATA[E]]></given-names>
</name>
<name>
<surname><![CDATA[Bergman]]></surname>
<given-names><![CDATA[Å]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Methyl sulfone and hydroxylated metabolites of polychlorinated biphenyls]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Pasivirta]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<source><![CDATA[New types of persistent halogenated compounds]]></source>
<year>2000</year>
<page-range>317-359</page-range><publisher-loc><![CDATA[Germany ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Koga]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Shinyama]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Ishida]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
<name>
<surname><![CDATA[Hanioka]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Yoshimura]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[A new metabolite of 2, 4, 3', 4'-tetrachlorobiphenyl in rat feces]]></article-title>
<source><![CDATA[Chem. Pharm. Bull]]></source>
<year>1992</year>
<volume>40</volume>
<page-range>3338-3339</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kaminsky]]></surname>
<given-names><![CDATA[L.S]]></given-names>
</name>
<name>
<surname><![CDATA[Kennedy]]></surname>
<given-names><![CDATA[M.W]]></given-names>
</name>
<name>
<surname><![CDATA[Adams]]></surname>
<given-names><![CDATA[S.M]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Metabolism of dichlorobiphenyls by highly purified isozymes of rat liver cytochrome P-450]]></article-title>
<source><![CDATA[Biochemistry]]></source>
<year>1981</year>
<volume>20</volume>
<page-range>7379-7384</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ariyoshi]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Koga]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Yoshimura]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
<name>
<surname><![CDATA[Oguri]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Metabolism of 2,4,5,2',4',5'-hexachlorobiphenyl (PCB153) in Guinea Pig]]></article-title>
<source><![CDATA[Xenobiotica]]></source>
<year>1997</year>
<volume>27</volume>
<page-range>973-983</page-range></nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bakke]]></surname>
<given-names><![CDATA[J.E]]></given-names>
</name>
<name>
<surname><![CDATA[Bergman]]></surname>
<given-names><![CDATA[Å]]></given-names>
</name>
<name>
<surname><![CDATA[Larsen]]></surname>
<given-names><![CDATA[G.L]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Metabolism of 2,4',5-trichlorobiphenyl by the mercapturic acid pathway]]></article-title>
<source><![CDATA[Science]]></source>
<year>1982</year>
<volume>217</volume>
<page-range>645-647</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Safe,]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Polychiorinated biphenyls (PCBs) and polybrominated biphenyls (PBBs): biochemistry, toxicology and mechanism of action, CRC Crit]]></article-title>
<source><![CDATA[Rev Toxicol]]></source>
<year>1984</year>
<volume>13</volume>
<page-range>319-395</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Shirai]]></surname>
<given-names><![CDATA[S.H]]></given-names>
</name>
<name>
<surname><![CDATA[Kissel]]></surname>
<given-names><![CDATA[J.C]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Uncertainty in half-lives of PCBs in human: impact in exposure assessment]]></article-title>
<source><![CDATA[The Sci. Total Environ]]></source>
<year>1995</year>
<volume>187</volume>
<page-range>199-210</page-range></nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Phillips]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Smith]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Burse]]></surname>
<given-names><![CDATA[V]]></given-names>
</name>
<name>
<surname><![CDATA[Steele]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
<name>
<surname><![CDATA[Needham]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
<name>
<surname><![CDATA[Hannan]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Half-lifes os polychlorinated biphenyls in occupationally exposed workers]]></article-title>
<source><![CDATA[Arch. Environ. Health]]></source>
<year>1989</year>
<volume>44</volume>
<page-range>351-354</page-range></nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[P.H]]></given-names>
</name>
<name>
<surname><![CDATA[Wong]]></surname>
<given-names><![CDATA[C.K]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[C.M]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[C.J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Comparative rates of elimination of some individual polychlorinated biphenyls from the blood of PCB-poisoned patients in Taiwan]]></article-title>
<source><![CDATA[Chem. Toxicol]]></source>
<year>1982</year>
<volume>20</volume>
<page-range>417-425</page-range></nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Olivero]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Vivas]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Londoño]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
<name>
<surname><![CDATA[Y Kanan]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Discriminant analysis for activation of the aryl hydrocarbon receptor by polychlorinated naphthalene]]></article-title>
<source><![CDATA[THEOCHEM]]></source>
<year>2004</year>
<volume>678</volume>
<page-range>157-161</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
<name>
<surname><![CDATA[Londoño]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
<name>
<surname><![CDATA[Olivero]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Molecular parameters responsible for the melting point of 1,2,3-diazoborine compounds]]></article-title>
<source><![CDATA[J. Chem. Inf. Comput. Sci]]></source>
<year>2003</year>
<volume>43</volume>
<page-range>1513-1519</page-range></nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Millar]]></surname>
<given-names><![CDATA[J.N]]></given-names>
</name>
<name>
<surname><![CDATA[Miller]]></surname>
<given-names><![CDATA[J.C]]></given-names>
</name>
</person-group>
<source><![CDATA[Estadística y quimiometria para química analítica]]></source>
<year>2002</year>
<edition>4</edition>
<page-range>65-80</page-range><publisher-name><![CDATA[PrenticeHall]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hermens]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[QSAR in environmental sciences and drug design]]></article-title>
<source><![CDATA[The Sci. Total Environ]]></source>
<year></year>
<volume>109/110</volume>
<page-range>1-7</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Nirmalakhandan,]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Speece]]></surname>
<given-names><![CDATA[R.E]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Structure-activity relationships]]></article-title>
<source><![CDATA[Environ Sci Technol]]></source>
<year>1988</year>
<volume>22</volume>
<page-range>606-615</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Brown]]></surname>
<given-names><![CDATA[J.F]]></given-names>
</name>
<name>
<surname><![CDATA[Lawton]]></surname>
<given-names><![CDATA[R.W]]></given-names>
</name>
<name>
<surname><![CDATA[Ross]]></surname>
<given-names><![CDATA[M.R]]></given-names>
</name>
<name>
<surname><![CDATA[Feingold]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Persistence of PCBs congeners in capacitor workers and yusho patients]]></article-title>
<source><![CDATA[Chemosphere]]></source>
<year>1989</year>
<volume>19</volume>
<page-range>829- 834</page-range></nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wolf]]></surname>
<given-names><![CDATA[M.S]]></given-names>
</name>
<name>
<surname><![CDATA[Irving]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Changes in PCBs serum concentration among capacitor manufacturing workers]]></article-title>
<source><![CDATA[Environ. Res]]></source>
<year>1992</year>
<volume>59</volume>
<page-range>202-216</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ryan]]></surname>
<given-names><![CDATA[J.J]]></given-names>
</name>
<name>
<surname><![CDATA[Levesque]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Panopio]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[W]]></given-names>
</name>
<name>
<surname><![CDATA[Masuda]]></surname>
<given-names><![CDATA[Y]]></given-names>
</name>
<name>
<surname><![CDATA[Kuroki]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Elimination of polychlorinated dibenzofurans (PCDFs) from human blood in the yusho and yu-cheng rice oil poisoning]]></article-title>
<source><![CDATA[Environ. Contam. Toxicol]]></source>
<year></year>
<volume>24</volume>
<page-range>504-512</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dewar]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Zoebisch]]></surname>
<given-names><![CDATA[E.G]]></given-names>
</name>
<name>
<surname><![CDATA[Healy]]></surname>
<given-names><![CDATA[E.F]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[AM1: a new general purpose quantum mechanical molecular model]]></article-title>
<source><![CDATA[J. Am. Chem. Soc]]></source>
<year>1985</year>
<volume>107</volume>
<page-range>3903-3909</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Becke,]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Density-funtional thermochemistry III The role of exact exchange]]></article-title>
<source><![CDATA[J Chem Phys]]></source>
<year>1993</year>
<volume>98</volume>
<page-range>5648-5652</page-range></nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gordon,]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[S.,]]></surname>
<given-names><![CDATA[Binkley J.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Pople]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Pietro]]></surname>
<given-names><![CDATA[W.J]]></given-names>
</name>
<name>
<surname><![CDATA[Hehre]]></surname>
<given-names><![CDATA[W.J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA["Self-consistent molecular-orbital methods 22: small split-valence basis sets for second-row elements]]></article-title>
<source><![CDATA[J. Amer Chem Soc]]></source>
<year>1982</year>
<volume>104</volume>
<page-range>2797</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Binkley,]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA["Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-Row Elements]]></article-title>
<source><![CDATA[J. Amer. Chem. Soc]]></source>
<year>1980</year>
<volume>102</volume>
<page-range>939</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="">
<source><![CDATA[]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Boon]]></surname>
<given-names><![CDATA[J. P]]></given-names>
</name>
<name>
<surname><![CDATA[Reijnders]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Dols]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Wensvoort]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Hillebrand]]></surname>
<given-names><![CDATA[T. M]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[The Kinetics of Individual Polychlorinated Biphenyls Congeners in Female Harbour Seals (Phoca Vitulina), With Evidence for Structure-Related Metabolism]]></article-title>
<source><![CDATA[Biomedical]]></source>
<year>1987</year>
<volume>87</volume>
<page-range>300-322</page-range></nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Morrison]]></surname>
<given-names><![CDATA[R.T]]></given-names>
</name>
<name>
<surname><![CDATA[Boyd]]></surname>
<given-names><![CDATA[R.N]]></given-names>
</name>
</person-group>
<source><![CDATA[Quimica organica]]></source>
<year>1998</year>
<edition>5</edition>
<page-range>515</page-range><publisher-name><![CDATA[Addison Wesley Longman]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B28">
<label>28</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Brown,]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Olivero]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Holdan]]></surname>
<given-names><![CDATA[W.I]]></given-names>
</name>
<name>
<surname><![CDATA[Ganey]]></surname>
<given-names><![CDATA[P.H]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Neutrophil activation by polychlorinated biphenyls: structureactivity relationship]]></article-title>
<source><![CDATA[Toxic Sci]]></source>
<year>1998</year>
<volume>46</volume>
<page-range>308-316</page-range></nlm-citation>
</ref>
<ref id="B29">
<label>29</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Borlakoglu,]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Comparative aspects of congener specific pcb metabolism]]></article-title>
<source><![CDATA[Eur. J. Drug Metab. Pharmcokinet]]></source>
<year>1989</year>
<volume>14</volume>
<page-range>127-131</page-range></nlm-citation>
</ref>
<ref id="B30">
<label>30</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Loutamo,]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[,]]></surname>
<given-names><![CDATA[Jarvisalo J.]]></given-names>
</name>
<name>
<surname><![CDATA[Aitto]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Assessment of exposure to polychlorinated biphenyls: Analysis of selected isomers in blood and adipose tissue]]></article-title>
<source><![CDATA[Environ. Research]]></source>
<year>1991</year>
<volume>54</volume>
<page-range>121-134</page-range></nlm-citation>
</ref>
<ref id="B31">
<label>31</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Andersson,]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[,]]></surname>
<given-names><![CDATA[Haglund P.]]></given-names>
</name>
<name>
<surname><![CDATA[Rappe]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Tysklind]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Ultraviolet Adsorption Characteristies and Calculated Semiempirical Parameters as Chemical Descriptors in Multivariate Modeling of Polychlorinated Biphenyls]]></article-title>
<source><![CDATA[Chemometrics]]></source>
<year>1996</year>
<volume>10</volume>
<page-range>171- 185</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Olivero,]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[,]]></surname>
<given-names><![CDATA[Gracia T.]]></given-names>
</name>
<name>
<surname><![CDATA[Payares]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Vivas]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Díaz]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Daza]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Molecular structure and chromatographic retention behavior of the components of ylang-ylang oil]]></article-title>
<source><![CDATA[J Pharm Sci]]></source>
<year>1997</year>
<volume>86</volume>
<page-range>625-630</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Winkler,]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[The Role of Quantitative Structure-Activity Relationships (QSAR) in Biomlecular Discovery]]></article-title>
<source><![CDATA[Brief. Bioinf]]></source>
<year>2002</year>
<volume>3</volume>
<page-range>73-86</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bühler,]]></surname>
<given-names><![CDATA[F]]></given-names>
</name>
</person-group>
<article-title xml:lang="en"><![CDATA[Kinetics of PCBs elimination in man]]></article-title>
<source><![CDATA[Chemosphere]]></source>
<year>1988</year>
<volume>9</volume>
<page-range>1717-1726</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
