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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
<QMRF_chapters>
<QSAR_identifier chapter="1" help="" name="QSAR identifier">
<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)"/>
<QSAR_models chapter="1.2" help="" name="Other related models"/>
<QSAR_software chapter="1.3" help="" name="Software coding the model">
<software_ref idref="firstsoftware"/>
</QSAR_software>
</QSAR_identifier>
<QSAR_General_information chapter="2" help="" name="General information">
<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
<author_ref idref="firstauthor"/>
</qmrf_authors>
<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
<author_ref idref="modelauthor"/>
</model_authors>
<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
</references>
<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
</QSAR_General_information>
<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
<model_species chapter="3.1" help="" name="Species"/>
<model_endpoint chapter="3.2" help="" name="Endpoint">
</model_endpoint>
<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
</QSAR_Endpoint>
<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
<algorithm_type chapter="4.1" help="" name="Type of model"/>
<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
<algorithm_ref idref="algorithms_catalog_1"/>
<equation/>
</algorithm_explicit>
<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
<descriptor_ref idref="descriptors_catalog_1"/>
</algorithms_descriptors>
<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
<software_ref idref="software_catalog_2"/>
</descriptors_generation_software>
<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
</QSAR_Algorithm>
<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
<software_ref idref="software_catalog_3"/>
</app_domain_software>
<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
</QSAR_Applicability_domain>
<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="No" mol="Yes" name="Available information for the training set" smiles="No"/>
<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
<other_info chapter="6.5" help="" name="Other information about the training set"/>
<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
</QSAR_Robustness>
<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
</QSAR_Predictivity>
<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
</QSAR_Interpretation>
<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
<comments chapter="9.1" help="" name="Comments"/>
<bibliography chapter="9.2" help="" name="Bibliography">
<publication_ref idref="publications_catalog_1"/>
</bibliography>
<attachments chapter="9.3" help="" name="Supporting information">
<attachment_training_data/>
<attachment_validation_data/>
<attachment_documents/>
</attachments>
</QSAR_Miscelaneous>
<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
</QMRF_Summary>
</QMRF_chapters>
<Catalogs>
<software_catalog>
<software contact="" description="" id="firstsoftware" name="" number="" url=""/>
<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
</software_catalog>
<algorithms_catalog>
<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
</algorithms_catalog>
<descriptors_catalog>
<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
</descriptors_catalog>
<endpoints_catalog/>
<publications_catalog>
<publication id="publications_catalog_1" title="" url=""/>
</publications_catalog>
<authors_catalog>
<author affiliation="" contact="" email="" id="firstauthor" name="" number="" url=""/>
<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
</authors_catalog>
</Catalogs>
</QMRF>
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