{"is_markush":false,"compound_id":37686,"dsstox_compound_id":"DTXCID7037686","smiles":"C1=CC2=CC=CC=CC2=C1","acd_iupac_name":"Azulene","label":"Azulene","monoisotopic_mass":128.0626002576,"pubchem_cid":9231,"mol_weight":128.174,"mol_formula":"C10H8","inchi_key":"CUFNKYGDVFVPHO-UHFFFAOYSA-N","inchi_key_skeleton":"CUFNKYGDVFVPHO","inchi":"InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H ","has_image":true,"mol_file_3d":" Mrv1533002251616143D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 10 11 0 0 0 M V30 BEGIN ATOM M V30 1 C -0.2854 1.2747 -0.5956 0 M V30 2 C 0.1603 -0.0387 -0.4089 0 M V30 3 C 1.3107 0.0198 0.3838 0 M V30 4 C 1.5809 1.3456 0.6882 0 M V30 5 C 0.5987 2.1169 0.0854 0 M V30 6 C -0.3848 -1.2376 -0.8896 0 M V30 7 C -1.5284 -1.3944 -1.685 0 M V30 8 C -2.3919 -0.411 -2.1884 0 M V30 9 C -2.3322 0.98 -2.0243 0 M V30 10 C -1.395 1.7424 -1.3134 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 1 5 M V30 6 2 2 6 M V30 7 1 6 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 1 10 M V30 END BOND M V30 END CTAB M END ","mol_file":" Mrv1533009301517262D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 10 11 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.0011 -2.0787 0 0 M V30 2 C 1.0011 -0.5387 0 0 M V30 3 C -0.4635 -0.0627 0 0 M V30 4 C -1.3688 -1.3087 0 0 M V30 5 C -0.4635 -2.5545 0 0 M V30 6 C 2.2051 0.4215 0 0 M V30 7 C 3.7065 0.0788 0 0 M V30 8 C 4.3747 -1.3087 0 0 M V30 9 C 3.7065 -2.6962 0 0 M V30 10 C 2.2051 -3.0389 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 1 5 M V30 6 2 2 6 M V30 7 1 6 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 1 10 M V30 END BOND M V30 END CTAB M END ","scrubchem_link":"https://www.scrubchem.org/Home/Results?CIDs=9231","structure_identifeirs":"IUPAC Name: Azulene SMILES: C1=CC2=CC=CC=CC2=C1 InChI String: InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H InChIKey: CUFNKYGDVFVPHO-UHFFFAOYSA-N","generic_substance_id":59770,"dsstox_substance_id":"DTXSID2059770","casrn":"275-51-4","qc_notes":"SRS/ChemID matched; SRS trust index 3","preferred_name":"Azulene","wikipedia_name":"Azulene","trirelease_identifier":null,"expocast":false,"mesh_name":"azulene","synonyms":{"valid":["Azulene","275-51-4"],"beilstein":[],"good":["azuleno","Bicyclo[5.3.0]decapentaene","Cyclopentacycloheptene","NSC 89248"],"other":["Azunamic","Bicyclo(5.3.0)decapentaene","Bicyclo(5.3.0)-1,3,5,7,9-decapentaene","Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene","EINECS 205-993-6","UNII-82R6M9MGLP","Azulen"],"alternate":[],"deleted":[]},"aop_ci_ids":null,"aop_ai_ids":null,"iris_link":null,"pprtvweb_link":null,"hazard_data":{"Lethality Effect Level":[{"toxval_id":1106838,"grouping_id":291334,"source":"ECOTOX","subsource":"Bull. Environ. Contam. Toxicol.58(2): 268-274","toxval_type":"LC50","source_url":"-","subsource_url":"-","details_url":"-","details_text":"ECOTOX Details","risk_assessment_class":"mortality:acute","study_type":"mortality","species":"fathead minnow","exposure_route":"renewal","human_eco":"eco","supercategory":"Lethality Effect Level","subtype":"-","priority":6,"value":9.0,"definition":"The concentration of a material in an environmental medium that causes 50% mortality of a group of test organisms after a certain period of exposure. This measurement endpoint is most often used in acute laboratory toxicity tests.","units":"mg/L","priority_def":"Other EPA Sources"},{"toxval_id":994540,"grouping_id":0,"source":"AcuteTox","subsource":"TEST_acute_oral","toxval_type":"LD50","source_url":"-","subsource_url":"-","details_url":"-","details_text":"AcuteTox Details","risk_assessment_class":"acute","study_type":"acute","species":"rat","exposure_route":"oral","human_eco":"human health","supercategory":"Lethality Effect Level","subtype":"-","priority":6,"value":4000.0,"definition":"The dose of a toxicant or microbe that will kill 50 percent of the test organisms within a designated period. The lower the LD50, the more toxic the compound.","units":"mg/kg","priority_def":"Other EPA Sources"}],"Point of Departure":[{"toxval_id":1106835,"grouping_id":291334,"source":"ECOTOX","subsource":"Bull. Environ. Contam. Toxicol.58(2): 268-274","toxval_type":"LOEC","source_url":"-","subsource_url":"-","details_url":"-","details_text":"ECOTOX Details","risk_assessment_class":"growth:acute","study_type":"growth","species":"fathead minnow","exposure_route":"renewal","human_eco":"eco","supercategory":"Point of Departure","subtype":"-","priority":6,"value":3.0,"definition":"The lowest concentration of a chemical in a study or group of studies that produce statistically or biologically significant increases in frequency or severity of adverse effects between the exposed population and its appropriate control. ","units":"mg/L","priority_def":"Other EPA Sources"},{"toxval_id":1106837,"grouping_id":291334,"source":"ECOTOX","subsource":"Bull. Environ. Contam. Toxicol.58(2): 268-274","toxval_type":"LOEC","source_url":"-","subsource_url":"-","details_url":"-","details_text":"ECOTOX Details","risk_assessment_class":"reproductive:acute","study_type":"reproductive","species":"water flea","exposure_route":"static","human_eco":"eco","supercategory":"Point of Departure","subtype":"-","priority":6,"value":3.0,"definition":"The lowest concentration of a chemical in a study or group of studies that produce statistically or biologically significant increases in frequency or severity of adverse effects between the exposed population and its appropriate control. ","units":"mg/L","priority_def":"Other EPA Sources"},{"toxval_id":1106836,"grouping_id":291334,"source":"ECOTOX","subsource":"Bull. Environ. Contam. Toxicol.58(2): 268-274","toxval_type":"NOEC","source_url":"-","subsource_url":"-","details_url":"-","details_text":"ECOTOX Details","risk_assessment_class":"growth:acute","study_type":"growth","species":"fathead minnow","exposure_route":"renewal","human_eco":"eco","supercategory":"Point of Departure","subtype":"-","priority":6,"value":1.0,"definition":"NOAEL is identified from a critical study; highest dose tested which did not the critical toxic effect in the test specied; this level then undergoes adjustments; the current and more generally accepted procedure is Bench Mark Dose (BMD); DOD uses NOAEL in other contexts such as soil screening values.","units":"mg/L","priority_def":"Other EPA Sources"},{"toxval_id":1106839,"grouping_id":291334,"source":"ECOTOX","subsource":"Bull. Environ. Contam. Toxicol.58(2): 268-274","toxval_type":"NOEC","source_url":"-","subsource_url":"-","details_url":"-","details_text":"ECOTOX Details","risk_assessment_class":"reproductive:acute","study_type":"reproductive","species":"water flea","exposure_route":"static","human_eco":"eco","supercategory":"Point of Departure","subtype":"-","priority":6,"value":1.0,"definition":"NOAEL is identified from a critical study; highest dose tested which did not the critical toxic effect in the test specied; this level then undergoes adjustments; the current and more generally accepted procedure is Bench Mark Dose (BMD); DOD uses NOAEL in other contexts such as soil screening values.","units":"mg/L","priority_def":"Other EPA Sources"}]},"qc_level_description":"Level 3: Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem","relationship":"Tested Chemical","citation":"U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID2059770 (accessed October 22, 2018), ","physprop":{"logp":{"unit":null,"name":"LogP: Octanol-Water","predicted":{"raw_data":[{"value":3.17,"min_value":null,"max_value":null,"source":"EPISUITE","description":"EPISUITE Estimation Programs Interface Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp.","model_name":"EPISUITE_LOGP","model_id":35,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":3.05665,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_LogP","model_id":114,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":3.286,"min_value":null,"max_value":null,"source":"ACD/Labs Consensus","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_LogP_v_LogP_Consensus","model_id":136,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":3.449,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_LogP_v_LogP_Classic","model_id":125,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":3.36571,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_LogP","model_id":22,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":5,"mean":3.265472,"min":3.05665,"max":3.449,"range":[3.05665,3.449],"median":3.286},"experimental":{"raw_data":[{"value":3.2,"min_value":null,"max_value":null,"source":"PhysPropNCCT","description":"The PHYSPROP data sets are the publicly available data files underpinning the EPISuiteTM prediction models. The data were curated by NCCT using a combination of manual and automated processing routines with only the highest quality data reported."}],"count":1,"mean":3.2,"min":3.2,"max":3.2,"range":[3.2]}},"mp":{"unit":"°C","name":"Melting Point","predicted":{"raw_data":[{"value":5.01,"min_value":null,"max_value":null,"source":"EPISUITE","description":"EPISUITE Estimation Programs Interface Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp.","model_name":"EPISUITE_MP","model_id":33,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":48.2484,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_MP","model_id":116,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":28.809,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_MP","model_id":8,"test_report_extension":"DTXCID7037686-TEST_MP.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":62.1543,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_MP","model_id":18,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":4,"mean":36.055425,"min":5.01,"max":62.1543,"range":[5.01,62.1543],"median":38.5287},"experimental":{"raw_data":[{"value":99.0,"min_value":null,"max_value":null,"source":"PhysPropNCCT","description":"The PHYSPROP data sets are the publicly available data files underpinning the EPISuiteTM prediction models. The data were curated by NCCT using a combination of manual and automated processing routines with only the highest quality data reported."}],"count":1,"mean":99.0,"min":99.0,"max":99.0,"range":[99.0]}},"bp":{"unit":"°C","name":"Boiling Point","predicted":{"raw_data":[{"value":231.64,"min_value":null,"max_value":null,"source":"EPISUITE","description":"EPISUITE Estimation Programs Interface Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp.","model_name":"EPISUITE_BP","model_id":34,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":190.549,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_BP","model_id":113,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":220.718,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_BP","model_id":135,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":203.444,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_BP","model_id":10,"test_report_extension":"DTXCID7037686-TEST_BP.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":223.744,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_BP","model_id":27,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":5,"mean":214.019,"min":190.549,"max":231.64,"range":[190.549,231.64],"median":220.718}},"wsol":{"unit":"mol/L","name":"Water Solubility","predicted":{"raw_data":[{"value":0.00143399,"min_value":null,"max_value":null,"source":"EPISUITE","description":"EPISUITE Estimation Programs Interface Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp.","model_name":"EPISUITE_WS","model_id":31,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":0.000236965,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_LogS","model_id":115,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":0.000288403,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_Water_Solubility","model_id":1,"test_report_extension":"DTXCID7037686-TEST_Water_Solubility.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":0.000141515,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_WS","model_id":24,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":4,"mean":0.00052521825,"min":0.000141515,"max":0.00143399,"range":[0.000141515,0.00143399],"median":0.000262684}},"vp":{"unit":"mmHg","name":"Vapor Pressure","predicted":{"raw_data":[{"value":0.187653,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_VP","model_id":117,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":0.165,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_VP","model_id":124,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":0.0950605,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_VP","model_id":15,"test_report_extension":"DTXCID7037686-TEST_VP.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":0.0624924,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_VP","model_id":30,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":4,"mean":0.127551475,"min":0.0624924,"max":0.187653,"range":[0.0624924,0.187653],"median":0.13003025}},"fp":{"unit":"°C","name":"Flash Point","predicted":{"raw_data":[{"value":76.66,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_FP","model_id":134,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":79.021,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_FP","model_id":7,"test_report_extension":"DTXCID7037686-TEST_FP.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":2,"mean":77.84049999999999,"min":76.66,"max":79.021,"range":[76.66,79.021],"median":77.84049999999999}},"surface tension":{"unit":"dyn/cm","name":"Surface Tension","predicted":{"raw_data":[{"value":40.205,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Surface_Tension","model_id":123,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":36.191,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_Surface_Tension","model_id":12,"test_report_extension":"DTXCID7037686-TEST_Surface_Tension.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":2,"mean":38.198,"min":36.191,"max":40.205,"range":[36.191,40.205],"median":38.198}},"ior":{"unit":null,"name":"Index of Refraction","predicted":{"raw_data":[{"value":1.632,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Index_Of_Refraction","model_id":119,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":1.632,"min":1.632,"max":1.632,"range":[1.632]}},"mr":{"unit":"cm^3","name":"Molar Refractivity","predicted":{"raw_data":[{"value":44.095,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Molar_Refractivity","model_id":121,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":44.095,"min":44.095,"max":44.095,"range":[44.095]}},"polarizability":{"unit":"Å^3","name":"Polarizability","predicted":{"raw_data":[{"value":17.481,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Polarizability","model_id":122,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":17.481,"min":17.481,"max":17.481,"range":[17.481]}},"density":{"unit":"g/cm^3","name":"Density","predicted":{"raw_data":[{"value":1.037,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Density","model_id":118,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":1.012,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_Density","model_id":4,"test_report_extension":"DTXCID7037686-TEST_Density.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":2,"mean":1.0245,"min":1.012,"max":1.037,"range":[1.012,1.037],"median":1.0245}},"mv":{"unit":"cm^3","name":"Molar Volume","predicted":{"raw_data":[{"value":123.549,"min_value":null,"max_value":null,"source":"ACD/Labs","description":"ACD/Labs physicochemical properties are predicted by the ACD/Labs Percepta Platform. ","model_name":"ACD_Prop_Molar_Volume","model_id":120,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":123.549,"min":123.549,"max":123.549,"range":[123.549]}},"viscosity":{"unit":"cP","name":"Viscosity","predicted":{"raw_data":[{"value":3.11172,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_Viscosity","model_id":16,"test_report_extension":"DTXCID7037686-TEST_Viscosity.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":3.11172,"min":3.11172,"max":3.11172,"range":[3.11172]}},"thermalconductivity":{"unit":"mW/(m*K)","name":"Thermal Conductivity","predicted":{"raw_data":[{"value":129.778,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_Thermal_Conductivity","model_id":14,"test_report_extension":"DTXCID7037686-TEST_Thermal_Conductivity.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false}],"count":1,"mean":129.778,"min":129.778,"max":129.778,"range":[129.778]}},"hlc":{"unit":"atm-m3/mole","name":"Henry's Law","predicted":{"raw_data":[{"value":0.000407024,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_HL","model_id":19,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":0.000407024,"min":0.000407024,"max":0.000407024,"range":[0.000407024]}},"logkoa":{"unit":null,"name":"LogKoa: Octanol-Air","predicted":{"raw_data":[{"value":5.07373,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_KOA","model_id":26,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":5.07373,"min":5.07373,"max":5.07373,"range":[5.07373]}}},"env_fate_transport":{"bcf":{"unit":null,"name":"Bioconcentration Factor","predicted":{"raw_data":[{"value":297.262,"min_value":null,"max_value":null,"source":"NICEATM","description":"The NICEATM workflow is a program which provides QSAR/QSPR model predictions and assessment of applicability domains. The models are built on curated data from the public domain as described in our publication (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00625). Molecular descriptors were calculated using PaDEL software and a variety of machine learning algorithms were used to model the data. Winning models were chosen based on accuracy against external test sets.","model_name":"NICEATM_BCF","model_id":112,"has_opera":false,"global_applicability":null,"has_qmrf_pdf":true},{"value":191.867,"min_value":null,"max_value":null,"source":"TEST","description":"The Toxicity Estimation Software Tool (TEST) is an EPA software application developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies.","model_name":"TEST_BCF","model_id":2,"test_report_extension":"DTXCID7037686-TEST_BCF.html","has_opera":false,"global_applicability":null,"has_qmrf_pdf":false},{"value":92.532,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_BCF","model_id":23,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":3,"mean":193.88700000000003,"min":92.532,"max":297.262,"range":[92.532,297.262],"median":191.867}},"aop":{"unit":"cm3/molecule*sec","name":"Atmos. Hydroxylation Rate","predicted":{"raw_data":[{"value":1.3086e-11,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_AOH","model_id":29,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":1.3086e-11,"min":1.3086e-11,"max":1.3086e-11,"range":[1.3086e-11]}},"biodeg_hl":{"unit":"days","name":"Biodeg. Half-Life","predicted":{"raw_data":[{"value":8.55039,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_BIODEG","model_id":17,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":8.55039,"min":8.55039,"max":8.55039,"range":[8.55039]}},"fishbiotranskm":{"unit":"days","name":"Fish Biotrans. Half-Life (Km)","predicted":{"raw_data":[{"value":1.96246,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_KM","model_id":28,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":1.96246,"min":1.96246,"max":1.96246,"range":[1.96246]}},"logkoc":{"unit":"L/kg","name":"Soil Adsorp. Coeff.","predicted":{"raw_data":[{"value":1262.47,"min_value":null,"max_value":null,"source":"OPERA","description":"OPERA is a free and open source/open data suite of QSAR Models providing predictions and additional information including applicability domain and accuracy assessment, as described in the publication OPERA models for predicting physicochemical properties and environmental fate endpoints. All models were built on curated data and standardized chemical structures as described in the publication An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling.","model_name":"OPERA_KOC","model_id":25,"has_opera":true,"global_applicability":1.0,"has_qmrf_pdf":true}],"count":1,"mean":1262.47,"min":1262.47,"max":1262.47,"range":[1262.47]}}},"active_tabs":[{"label":"Executive Summary","key":"exec_sum","disabled":false},{"label":"Properties","key":"properties","disabled":false},{"label":"Env. Fate/Transport","key":"env-fate-transport","disabled":false},{"label":"Hazard","key":"toxicity-values","disabled":false},{"label":"ADME","key":"adme","disabled":true},{"label":"IVIVE","key":"adme-ivive-subtab","disabled":true},{"label":"Exposure","key":"exposure","disabled":false},{"label":"Product & Use Categories","key":"product-use-categories","disabled":false},{"label":"Chemical Weight Fraction","key":"chemical-weight-fraction","disabled":false},{"label":"Chemical Functional Use","key":"chemical-functional-use","disabled":true},{"label":"Toxics Release Inventory","key":"toxics-release-inventory","disabled":true},{"label":"Monitoring Data","key":"monitoring-data","disabled":true},{"label":"Exposure Predictions","key":"exposure-predictions","disabled":true},{"label":"Production Volume","key":"production-volume","disabled":true},{"label":"Bioactivity","key":"bioactivity","disabled":false},{"label":"ToxCast: Summary","key":"invitrodb","disabled":true},{"label":"PubChem","key":"bio-activity","disabled":false},{"label":"ToxCast: Data","key":"invitrodb-bioassays-toxcast-data","disabled":true},{"label":"ToxCast: Models","key":"bioactivity-toxcast-models","disabled":true},{"label":"Similar Compounds","key":"similar-molecules","disabled":false},{"label":"GenRA (Beta)","key":"genra","disabled":false},{"label":"Related Substances","key":"related-substances","disabled":true},{"label":"Synonyms","key":"synonyms","disabled":false},{"label":"Literature","key":"literature","disabled":false},{"label":"Google Scholar","key":"google-scholar","disabled":false},{"label":"PubMed Abstract Sifter","key":"pubmed-abstract-sifter","disabled":false},{"label":"PubChem Articles","key":"pubchem-articles","disabled":false},{"label":"PubChem Patents","key":"pubchem-patents","disabled":false},{"label":"PPRTV","key":"literature-pprtv","disabled":true},{"label":"IRIS","key":"literature-iris","disabled":true},{"label":"Links","key":"links","disabled":false},{"label":"Comments","key":"comments","disabled":true}],"searched_by":"DSSTox Substance Id"}