Nanopublication

ID

https://w3id.org/np/RA9UfLUevg9cPIkwGI45LcJU6K92xojbiUEl_qE32_zGI
Formats

Content

@prefix this: <https://w3id.org/np/RA9UfLUevg9cPIkwGI45LcJU6K92xojbiUEl_qE32_zGI> .
@prefix sub: <https://w3id.org/np/RA9UfLUevg9cPIkwGI45LcJU6K92xojbiUEl_qE32_zGI/> .
@prefix np: <http://www.nanopub.org/nschema#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix nt: <https://w3id.org/np/o/ntemplate/> .
@prefix npx: <http://purl.org/nanopub/x/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix orcid: <https://orcid.org/> .
@prefix prov: <http://www.w3.org/ns/prov#> .

sub:Head {
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    np:hasAssertion sub:assertion;
    np:hasProvenance sub:provenance;
    np:hasPublicationInfo sub:pubinfo .
}

sub:assertion {
  <https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds14> a <http://purl.org/dc/dcmitype/Dataset>;
    <http://purl.obolibrary.org/obo/WC#_computational_observation> <https://w3id.org/np/RAaJdUaT3l7Rlo6lPiWBZo34ef-prf6Sy963pqAJ6OKwM>,
      <https://w3id.org/np/RAlyDkab-wXp2QdBR-8OFH48PIKfScP85Ff2hJMvJ5CFA>, <https://w3id.org/np/RApZ2C0QJHdS4BGdzrDf4vBw_jseLQoJOJFtrH8NrwcI0>;
    dct:created "25 July 2025";
    dct:description "A curated and enriched dataset focused on the skin irritation potential of small organic molecules. Data were retrieved from the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) database, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset comprises 1,011 unique compounds, classified as skin irritants (label 1) and non- irritants (label 0). Data are enriched with 1,165 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. Information on the compounds CAS, CID, InChIKey etc. are also included whenever possible, retrieved from the PubChem database.";
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    dct:hasVersion "1";
    dct:identifier <https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds14>;
    dct:license <https://creativecommons.org/licenses/by/4.0/>;
    dct:publisher <https://novamechanics.eu/>;
    dct:references <https://doi.org/10.1289/EHP9341>;
    dct:title "Skin Irritation potential of small molecules";
    dct:type sub:Excel;
    <http://www.w3.org/ns/sosa/isHostedBy> <https://pharos.novamechanics.com/chempharos.html>;
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sub:provenance {
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}

sub:pubinfo {
  this: dct:created "2025-07-28T12:21:26.411Z"^^xsd:dateTime;
    dct:creator orcid:0009-0008-4552-6555;
    dct:license <https://creativecommons.org/licenses/by/4.0/>;
    npx:hasNanopubType <http://purl.org/dc/dcmitype/Dataset>;
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    rdfs:label "Dataset: Skin Irritation potential of small molecules";
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    rdf:_10 orcid:0000-0002-3233-8837;
    rdf:_11 orcid:0000-0002-0977-8180;
    rdf:_2 orcid:0000-0002-7474-7014;
    rdf:_3 orcid:0000-0003-2071-6906;
    rdf:_4 orcid:0009-0008-4552-6555;
    rdf:_5 orcid:0000-0002-2322-7422;
    rdf:_6 orcid:0009-0001-6399-1177;
    rdf:_7 orcid:0000-0002-1297-3104;
    rdf:_8 orcid:0000-0002-8512-4509;
    rdf:_9 orcid:0000-0001-7547-2342 .
  
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