<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of ineris-00961780</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-19T14:03:59+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compounds</title>
            <author role="aut">
              <persName>
                <forename type="first">Guillaume</forename>
                <surname>Fayet</surname>
              </persName>
              <idno type="halauthorid">477286-0</idno>
              <affiliation ref="#struct-3186"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Patricia</forename>
                <surname>Rotureau</surname>
              </persName>
              <email type="md5">b7b699bd434c9e857e5e55fa67535bd9</email>
              <email type="domain">ineris.fr</email>
              <idno type="idhal" notation="string">patricia-rotureau</idno>
              <idno type="idhal" notation="numeric">1314093</idno>
              <idno type="halauthorid" notation="string">810453-1314093</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/L-1405-2016</idno>
              <idno type="GOOGLE SCHOLAR">pvVrBqYAAAAJ</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-3238-3109</idno>
              <affiliation ref="#struct-3186"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Vinca</forename>
                <surname>Prana</surname>
              </persName>
              <idno type="halauthorid">810721-0</idno>
              <affiliation ref="#struct-3186"/>
              <affiliation ref="#struct-127773"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Carlo</forename>
                <surname>Adamo</surname>
              </persName>
              <idno type="idhal" notation="numeric">758538</idno>
              <idno type="halauthorid" notation="string">213876-758538</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-2638-2735</idno>
              <idno type="IDREF">https://www.idref.fr/10934412X</idno>
              <affiliation ref="#struct-127773"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Gestionnaire</forename>
                <surname>Civs</surname>
              </persName>
              <email type="md5">4a548b9dcccce937b05bc3a8aaeb679c</email>
              <email type="domain">ineris.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2014-03-20 14:57:09</date>
              <date type="whenWritten">2012</date>
              <date type="whenModified">2024-04-19 16:18:57</date>
              <date type="whenReleased">2014-04-02 16:30:51</date>
              <date type="whenProduced">2012</date>
              <date type="whenEndEmbargoed">2014-03-20</date>
              <ref type="file" target="https://ineris.hal.science/ineris-00961780v1/document">
                <date notBefore="2014-03-20"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://ineris.hal.science/ineris-00961780v1/file/2012-236_post-print.pdf" id="file-961780-599444">
                <date notBefore="2014-03-20"/>
              </ref>
              <ref type="externalLink" target="https://api.istex.fr/document/D88B16693E80E19D596475BDF7E504F661DB9E30/fulltext/pdf?sid=hal"/>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="108776">
                <persName>
                  <forename>Gestionnaire</forename>
                  <surname>Civs</surname>
                </persName>
                <email type="md5">4a548b9dcccce937b05bc3a8aaeb679c</email>
                <email type="domain">ineris.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">ineris-00961780</idno>
            <idno type="halUri">https://ineris.hal.science/ineris-00961780</idno>
            <idno type="halBibtex">fayet:ineris-00961780</idno>
            <idno type="halRefHtml">&lt;i&gt;Process Safety Progress&lt;/i&gt;, 2012, 31 (3), pp.291-303. &lt;a target="_blank" href="https://dx.doi.org/10.1002/prs.11499"&gt;&amp;#x27E8;10.1002/prs.11499&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Process Safety Progress, 2012, 31 (3), pp.291-303. &amp;#x27E8;10.1002/prs.11499&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-961780-599444"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="INERIS">INERIS - Institut National de l'Environnement industriel et des RISques</idno>
            <idno type="stamp" n="ENSCP" corresp="PARISTECH">Chimie ParisTech</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="ENSC-PARIS">Ecole Nationale Supérieure de Chimie de Paris</idno>
            <idno type="stamp" n="PARISTECH">ParisTech</idno>
            <idno type="stamp" n="LECIME" corresp="ENSCP">Laboratoire d'électrochimie, chimie des interfaces et modélisation pour l'énergie</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="PSL">Université Paris sciences et lettres</idno>
            <idno type="stamp" n="ENSCP-PSL" corresp="PSL">Chimie ParisTech - PSL</idno>
            <idno type="stamp" n="TEST2-HALCNRS">TEST2-HALCNRS</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compounds</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Guillaume</forename>
                    <surname>Fayet</surname>
                  </persName>
                  <idno type="halauthorid">477286-0</idno>
                  <affiliation ref="#struct-3186"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Patricia</forename>
                    <surname>Rotureau</surname>
                  </persName>
                  <email type="md5">b7b699bd434c9e857e5e55fa67535bd9</email>
                  <email type="domain">ineris.fr</email>
                  <idno type="idhal" notation="string">patricia-rotureau</idno>
                  <idno type="idhal" notation="numeric">1314093</idno>
                  <idno type="halauthorid" notation="string">810453-1314093</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/L-1405-2016</idno>
                  <idno type="GOOGLE SCHOLAR">pvVrBqYAAAAJ</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-3238-3109</idno>
                  <affiliation ref="#struct-3186"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Vinca</forename>
                    <surname>Prana</surname>
                  </persName>
                  <idno type="halauthorid">810721-0</idno>
                  <affiliation ref="#struct-3186"/>
                  <affiliation ref="#struct-127773"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Carlo</forename>
                    <surname>Adamo</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">758538</idno>
                  <idno type="halauthorid" notation="string">213876-758538</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-2638-2735</idno>
                  <idno type="IDREF">https://www.idref.fr/10934412X</idno>
                  <affiliation ref="#struct-127773"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">18238</idno>
                <idno type="issn">1066-8527</idno>
                <idno type="eissn">1547-5913</idno>
                <title level="j">Process Safety Progress</title>
                <imprint>
                  <publisher>Wiley</publisher>
                  <biblScope unit="volume">31</biblScope>
                  <biblScope unit="issue">3</biblScope>
                  <biblScope unit="pp">291-303</biblScope>
                  <date type="datePub">2012</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1002/prs.11499</idno>
              <idno type="ineris">EN-2012-236</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS</term>
                <term xml:lang="en">DENSITY FUNCTIONAL THEORY</term>
                <term xml:lang="en">VALIDATION</term>
                <term xml:lang="en">APPLICABILITY DOMAIN</term>
                <term xml:lang="en">IMPACT SENSITIVITY</term>
                <term xml:lang="en">NITRO COMPOUNDS</term>
              </keywords>
              <classCode scheme="halDomain" n="spi">Engineering Sciences [physics]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>New quantitative structure-property relationships were developed to predict accurately the impact sensitivity of nitro compounds from their molecular structures. Such predictive approaches represent good alternative to complete experimental testing in development process or for regulatory issues (e.g., within the European REACH regulation). To achieve highly predictive models, two approaches were used to explore the whole diversity of nitro compounds included in a dataset of 161 molecules. In the first step, local models, dedicated to nitramines, nitroaliphatics, and nitroaromatics, were proposed. After that, a global model was developed to be applicable for the whole range of the nitro compounds of the dataset. In both cases, large series of molecular descriptors were calculated from quantum chemically calculated molecular structures, and multilinear regressions were computed to correlate them with experimental impact sensitivities. Both the global and local models could predict nitramines and nitroaliphatics in high accuracy whereas nitroaromatics were more difficult to be predicted due to their complex decomposition mechanisms. The proposed models were validated in the perspective of potential regulatory use according to the OECD principles, including internal, external validation, and the definition of their applicability domain. So, they could then be used for prediction either separately or in a consensus approach.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="institution" xml:id="struct-3186" status="VALID">
          <idno type="ROR">https://ror.org/034yrjf77</idno>
          <orgName>Institut National de l'Environnement Industriel et des Risques</orgName>
          <orgName type="acronym">INERIS</orgName>
          <desc>
            <address>
              <addrLine>Verneuil-en-Halatte ; Nancy ; Aix en Provence</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.ineris.fr/</ref>
          </desc>
        </org>
        <org type="laboratory" xml:id="struct-127773" status="OLD">
          <idno type="RNSR">199712621L</idno>
          <orgName>Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (LECIME - UMR 7575)</orgName>
          <orgName type="acronym">LECIME</orgName>
          <date type="start">1997-01-01</date>
          <date type="end">2013-12-31</date>
          <desc>
            <address>
              <addrLine>ENSCP 11, rue Pierre et Marie Curie 75005 PARIS</addrLine>
              <country key="FR"/>
            </address>
          </desc>
          <listRelation>
            <relation active="#struct-300372" type="direct"/>
            <relation active="#struct-564132" type="indirect"/>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR7575" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-300372" status="VALID">
          <idno type="ROR">https://ror.org/05q65zh81</idno>
          <orgName>Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL</orgName>
          <orgName type="acronym">ENSCP</orgName>
          <date type="start">2016-09-15</date>
          <desc>
            <address>
              <addrLine>11, rue Pierre et Marie Curie75231 Paris Cedex 05</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.chimie-paristech.fr/fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-564132" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-564132" status="VALID">
          <idno type="IdRef">241597595</idno>
          <idno type="ISNI">0000 0004 1784 3645</idno>
          <idno type="ROR">https://ror.org/013cjyk83</idno>
          <orgName>Université Paris Sciences et Lettres</orgName>
          <orgName type="acronym">PSL</orgName>
          <desc>
            <address>
              <addrLine>60 rue Mazarine 75006 Paris</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.psl.eu/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>