Column description: name source Relevance Unit Description BCF_TEST_Comptox comptox BCF QSAR TEST Consumer_data_count_Comptox comptox number of entries Conumer products and categories, and functional use data. Exposure_pred_comptox comptox exposure mg/kg bodyweight/day These are estimates of the average (geometric mean) exposure rate (mg/kg bodyweight/day) for the U.S. population. CASRN_Comptox comptox identifier for datasources based on CAS dtxcid comptox identifier chemical, uniqe to structure can be multiple chemicals in one substance dtxsid comptox key unique identifier substance name_Comptox comptox qcleveldesc_Comptox comptox reliability of structure and connection between data-enteries number + descript qcnotes_Comptox comptox reliability of structure and connection between data-enteries comments koc_pred_Comptox comptox Partition coefficient ws_TEST_Comptox comptox phys chem prop MOL/L QSAR TEST averagemass comptox molecular mass molecular mass inchikey comptox uniqe identifier chemical structure description inchistring comptox chemical structure description ismarkush comptox undefined structure (group/atom of variable position) 0 or 1 chemical structure description molformula comptox >250 000 uniqe enteries, 25 000 missing Molecular formula monoisotopicmass comptox g/mol molecular mass multicomponent comptox chemical structure description qsarreadysmiles comptox chemical structure description activeassays_ToxCast_Comptox comptox in vitro tox number in vitro assays with postivie activity AMESmut_TEST_Comptox comptox mutagenicity QSAR TEST mutagenicity devtox_TEST_Comptox comptox developmental toxicity QSAR TEST developmental toxicity LC50_Daph_pred_Comptox comptox enviro tox daphnia Mol/L QSAR acute tox daphnia 48h LC50 LC50_fatheadm_pred_Comptox comptox envito tox fathead minnow Mol/L QSAR acute tox fish 96h LC50 LD50_oralrat_pred_Comptox comptox acute oral tox rat mol/kg QSAR oral tox LD50 percentassays_ToxCast_Comptox comptox in vitro tox % % of total in vitro assays with activity IGC50_tetrahymenap_pred_Comptox comptox enviro tox tetrahumena Mol/L QSAR acute tox IGC50 totlassays_ToxCast_Comptox comptox in vitro tox number total in vitro assays in database selectassays_ToxCast_Comptox comptox in vitro tox ratio active assays / total number of assays for in vitro ToxCast workflow? tonnage_band_max_ECHA echa REACH information ton/year tonnage in REACH tonnage_band_min_ECHA echa REACH information ton/year tonnage in REACH total_tonnage_band_ECHA echa REACH information ton/year tonnage in REACH comment_ECHA echa REACH information ec_list_number_ECHA echa REACH information uniqe identifier factsheet_url_ECHA echa REACH information last_updated_ECHA echa REACH information REACH updated info registration_status_ECHA echa REACH information registration_type_ECHA echa REACH information submission_type_ECHA echa REACH information substance_information_page_ECHA echa REACH information echa_b_profiler_QSARtoolbox echa QSAR toolbox B_echa_exp, B_echa_pred experimental and predicted data for B profiler echa_p_profiler__QSARtoolbox echa QSAR toolbox experimental and predicted data for P profiler echa_t_profiler__QSARtoolbox echa QSAR toolbox experimental and predicted data for T profiler EC10_max_EnviroTox EnviroTox Any study in Envirotox reporting EC10 as endpoint (effect concentration 10%) mg/L experimental data LC50_max_EnviroTox EnviroTox Any study in Envirotox reporting LC50 as endpoint (Lethal concentration 50%) mg/L experimental data NOEC_max_EnviroTox EnviroTox Any study in Envirotox reporting NOEC as endpoint (No obseved effect concentration) mg/L experimental data EC10_mean_EnviroTox EnviroTox Any study in Envirotox reporting EC10 as endpoint (effect concentration 10%) mg/L experimental data LC50_mean_EnviroTox EnviroTox Any study in Envirotox reporting LC50 as endpoint (Lethal concentration 50%) mg/L experimental data NOEC_mean_EnviroTox EnviroTox Any study in Envirotox reporting NOEC as endpoint (No obseved effect concentration) mg/L experimental data EC10_min_EnviroTox EnviroTox Any study in Envirotox reporting EC10 as endpoint (effect concentration 10%) mg/L experimental data LC50_min_EnviroTox EnviroTox Any study in Envirotox reporting LC50 as endpoint (Lethal concentration 50%) mg/L experimental data NOEC_min_EnviroTox EnviroTox Any study in Envirotox reporting NOEC as endpoint (No obseved effect concentration) mg/L experimental data EC10_n_EnviroTox EnviroTox Any study in Envirotox reporting EC10 as endpoint (effect concentration 10%) mg/L experimental data LC50_n_EnviroTox EnviroTox Any study in Envirotox reporting LC50 as endpoint (Lethal concentration 50%) mg/L experimental data NOEC_n_EnviroTox EnviroTox Any study in Envirotox reporting NOEC as endpoint (No obseved effect concentration) mg/L experimental data t_exp_enviro EnviroTox Minimum value of EC10, LC50 and NOEC compared to cut off (10µg/L for T, 100µg/L pot T/not T) mg/L experimental data no_of_data_EnviroTox EnviroTox koa_pred_EPI epi partition coefficient prediction log Koa koa_exp_EPI epi partition coefficient experimental data kow_pred_EPI epi partition coefficient prediction logKow kow_exp_EPI epi partition coefficient experimental data air_half_life_12h_EPI epi abiotic degradation predicted per day (12h) predicted air halflife air_half_life_24h_EPI epi abiotic degradation predicted per day (24h) predicted air halflife l3emodel_soil_half_life_EPI epi environmental fate modelling h predicted halflife l3eqcmodel_air_emissions_EPI epi environmental fate modelling kg/h input l3eqcmodel_air_half_life_EPI epi environmental fate modelling h predicted halflife l3eqcmodel_air_mass_pcnt_EPI epi environmental fate modelling mas % predicted output fugacity l3eqcmodel_sediment_emissions_EPI epi environmental fate modelling kg/h input l3eqcmodel_sediment_half_life_EPI epi environmental fate modelling h predicted halflife l3eqcmodel_sediment_mass_pcnt_EPI epi environmental fate modelling mas % predicted output fugacity l3eqcmodel_soil_emissions_EPI epi environmental fate modelling kg/h input l3eqcmodel_soil_mass_pcnt_EPI epi environmental fate modelling mas % predicted output fugacity l3eqcmodel_water_emissions_EPI epi environmental fate modelling kg/h input l3eqcmodel_water_half_life_EPI epi environmental fate modelling h predicted halflife l3eqcmodel_water_mass_pcnt_EPI epi environmental fate modelling mas % predicted output fugacity oh_rate_cm3_molecule_EPI epi abiotic degradation atmoshperic hydrocylation cm3/molecule/sec predicted hydroxylation rate persistence_time_h_EPI epi environmental fate modelling h overall persistence time kaw_pred_EPI epi partition coefficient prediction log Kaw kaw_exp_EPI epi partition coefficient experimental data kaw_usedbyEPI epi partition coefficient kaw used in EPI pred BCF_max_exp_Comptox exp comptox script BCF experimental data BCF_mean_exp_Comptox exp comptox script BCF experimental data BCF_min_exp_Comptox exp comptox script BCF experimental data koa_max_exp_Comptox exp comptox script partition coefficient experimental data koa_mean_exp_Comptox exp comptox script partition coefficient experimental data koa_min_exp_Comptox exp comptox script partition coefficient experimental data kow_max_exp_Comptox exp comptox script partition coefficient experimental data kow_mean_exp_Comptox exp comptox script partition coefficient experimental data kow_min_exp_Comptox exp comptox script partition coefficient experimental data koc_max_exp_Comptox exp comptox script partition coefficient L/kg experimental data koc_mean_exp_Comptox exp comptox script partition coefficient L/kg experimental data koc_min_exp_Comptox exp comptox script partition coefficient L/kg experimental data hazard_inList_ECHA List ECHA Hazard concern for being of list hazard_list_ECHA List ECHA type of list of concern SVHC_ECHA List ECHA reson for svhc MethodPred_Chromatography_norman norman Predicted chemical analysis MethodPred_ESImode_norman norman Predicted chemical analysis MethodPred_IonizationSource_norman norman Predicted chemical analysis MethodPred_RTI_Negative_ESI_norman norman Predicted chemical analysis MethodPred_RTI_Positive_ESI_norman norman Predicted chemical analysis MethodPred_Pref_platform_norman norman Predicted chemical analysis MethodPred_Prob_+ESI_norman norman Predicted chemical analysis MethodPred_Prob_bothESImode_norman norman Predicted chemical analysis MethodPred_Prob_EI_norman norman Predicted chemical analysis MethodPred_Prob_ESI_norman norman Predicted chemical analysis MethodPred_Prob_-ESI_norman norman Predicted chemical analysis MethodPred_Prob_bothIonizationSource_norman norman Predicted chemical analysis MethodPred_Prob_GC_norman norman Predicted chemical analysis MethodPred_Prob_RPLC_norman norman Predicted chemical analysis MethodPred__Uncertainty_RTI_neg_norman norman Predicted chemical analysis MethodPred_Uncertainty_RTI_pos_norman norman Predicted chemical analysis ExposureScore_Water_KEMI_norman norman Norman_SusDat_ID norman uniqe identifier Validation_Level_norman norman Level 2-8 ValidationLevel_KEMI_norman norman 2 to 8 koc_max_exp_norman norman partition coefficient L/kg koc_max_pred_norman norman partition coefficient L/kg koc_min_exp_norman norman partition coefficient L/kg koc_min_pred_norman norman partition coefficient L/kg EC50_algae_pred_norman norman enviro tox algae µg/L QSAR acute tox HazScore_EcoChronic_KEMI_norman norman IGC50_tetrahymenap_pred_norman norman enviro tox tetrahumena µg/L QSAR acute tox LC50_daph_pred_norman norman enviro tox daphnia µg/L QSAR acute tox LC50_pimephales_pred_norman norman enviro tox pomephales µg/L QSAR acute tox Uncertainty_Algae_toxicity_norman norman enviro tox algae QSAR acute tox Uncertainty_Daphnia_toxicity_norman norman enviro tox daphnia QSAR acute tox Uncertainty_Pimephales_promelas_toxicity_norman norman enviro tox pomephales QSAR acute tox Uncertainty_Tetrahymena_pyriformis_toxicity_norman norman enviro tox tetrahumena QSAR acute tox ad_index_rt_opera opera HPLC retention time. QSAR applicability domain index ad_rt_opera opera HPLC retention time. minutes QSAR within applicability domain conf_index_rt_opera opera HPLC retention time. QSAR confidence index rt_exp_opera opera HPLC retention time. minutes experimental data rt_pred_opera opera HPLC retention time. minutes Predicted chemical analysis rt_predrange_opera opera HPLC retention time. QSAR OPERA ad_bcf_opera opera BCF QSAR within applicability domain ad_caco2_opera opera Caco-2 permeability (logPapp) QSAR within applicability domain ad_clint_opera opera Human hepatic intrinsic clearance QSAR within applicability domain ad_fub_opera opera Human plasma fraction unbound QSAR within applicability domain ad_index_bcf_opera opera BCF QSAR applicability domain index ad_index_caco2_opera opera Caco-2 permeability (logPapp) QSAR applicability domain index ad_index_clint_opera opera Human hepatic intrinsic clearance QSAR applicability domain index ad_index_fub_opera opera Human plasma fraction unbound QSAR applicability domain index ad_index_km_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. QSAR applicability domain index ad_index_koa_opera opera partition coefficient QSAR applicability domain index ad_index_logd_opera opera partition coefficient QSAR applicability domain index ad_index_logp_opera opera partition coefficient LogKow QSAR applicability domain index ad_km_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. QSAR within applicability domain ad_koa_opera opera partition coefficient QSAR within applicability domain ad_logd_opera opera partition coefficient QSAR within applicability domain ad_logp_opera opera partition coefficient LogKow QSAR within applicability domain bcf_predrange_opera opera BCF QSAR OPERA Fish Bioconcentration factor caco2_exp_opera opera Caco-2 permeability (logPapp) log(cm/s) experimental data caco2_pred_opera opera Caco-2 permeability (logPapp) log(cm/s) QSAR OPERA caco2_predrange_opera opera Caco-2 permeability (logPapp) log(cm/s) QSAR OPERA clint_exp_opera opera Human hepatic intrinsic clearance ul/min/10^6 cells experimental data clint_pred_opera opera Human hepatic intrinsic clearance ul/min/10^6 cells QSAR OPERA clint_predrange_opera opera Human hepatic intrinsic clearance ul/min/10^6 cells QSAR OPERA conf_index_bcf_opera opera BCF QSAR confidence index conf_index_caco2_opera opera Caco-2 permeability (logPapp) QSAR confidence index conf_index_clint_opera opera Human hepatic intrinsic clearance QSAR confidence index conf_index_fub_opera opera Human plasma fraction unbound QSAR confidence index conf_index_km_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. QSAR confidence index conf_index_koa_opera opera partition coefficient QSAR confidence index conf_index_logd_opera opera partition coefficient QSAR confidence index conf_index_logp_opera opera partition coefficient LogKow QSAR confidence index fub_exp_opera opera Human plasma fraction unbound experimental data fub_pred_opera opera Human plasma fraction unbound QSAR OPERA fub_predrange_opera opera Human plasma fraction unbound QSAR OPERA km_predrange_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. Log10 days QSAR OPERA koa_predrange_opera opera partition coefficient QSAR OPERA KoA logbcf_exp_opera opera BCF experimental data Fish Bioconcentration factor logbcf_pred_opera opera BCF QSAR OPERA Fish Bioconcentration factor logd55_pred_opera opera QSAR OPERA Octanol-water distribution coefficient pH 7.4 QSAR OPERA Octanol-water distribution coefficient pH 5.5 logd55_predrange_opera opera QSAR OPERA Octanol-water distribution coefficient pH 7.5 QSAR OPERA Octanol-water distribution coefficient pH 5.5 logd74_pred_opera opera QSAR OPERA Octanol-water distribution coefficient pH 7.4 QSAR OPERA Octanol-water distribution coefficient pH 7.4 logd74_predrange_opera opera QSAR OPERA Octanol-water distribution coefficient pH 7.5 QSAR OPERA Octanol-water distribution coefficient pH 7.4 logkm_exp_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. Log10 days experimental data logkm_pred_opera opera The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish. Log10 days QSAR OPERA logkoa_exp_opera opera partition coefficient experimental data Koa logkoa_pred_opera opera partition coefficient QSAR OPERA KoA logp_exp_opera opera partition coefficient LogKow experimental data logp_pred_opera opera partition coefficient LogKow QSAR OPERA logp_predrange_opera opera partition coefficient LogKow QSAR OPERA ionization_opera opera ad_index_koc_opera opera partition coefficient QSAR applicability domain index ad_koc_opera opera partition coefficient QSAR within applicability domain conf_index_koc_opera opera partition coefficient QSAR confidence index koc_predrange_opera opera partition coefficient Log10 L/Kg QSAR OPERA logkoc_exp_opera opera partition coefficient Log10 L/Kg experimental data logkoc_pred_opera opera partition coefficient Log10 L/Kg QSAR OPERA ad_aoh_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals QSAR within applicability domain ad_biodeg_opera opera biodeg QSAR within applicability domain ad_index_aoh_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals QSAR applicability domain index ad_index_biodeg_opera opera biodeg QSAR applicability domain index ad_index_readybiodeg_opera opera biodeg QSAR applicability domain index ad_readybiodeg_opera opera biodeg QSAR within applicability domain biodeg_exp_opera opera biodeg log10 days experimental data biodeg halflives biodeg_loghalflife_pred_opera opera biodeg log10 days QSAR OPERA biodeg halflives biodeg_predrange_opera opera biodeg log10 days QSAR OPERA biodeg halflives conf_index_aoh_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals QSAR confidence index conf_index_biodeg_opera opera biodeg QSAR confidence index conf_index_readybiodeg_opera opera biodeg QSAR confidence index readybiodeg_exp_opera opera biodeg experimental data ready biodeg readybiodeg_pred_opera opera biodeg QSAR OPERA ready biodeg ad_bp_opera opera boiling point QSAR within applicability domain ad_hl_opera opera Henry’s Law constant (air/water partition coefficient) at 25C QSAR within applicability domain ad_index_bp_opera opera boiling point QSAR applicability domain index ad_index_hl_opera opera Henry’s Law constant (air/water partition coefficient) at 25C QSAR applicability domain index ad_index_pka_opera opera QSAR applicability domain index ad_index_vp_opera opera Vapour pressure QSAR applicability domain index ad_index_ws_opera opera Water solubility 25*C QSAR applicability domain index ad_pka_opera opera QSAR within applicability domain ad_vp_opera opera Vapour pressure QSAR within applicability domain ad_ws_opera opera Water solubility 25*C QSAR within applicability domain bp_exp_opera opera boiling point °C experimental data bp_pred_opera opera boiling point °C QSAR OPERA bp_predrange_opera opera boiling point °C QSAR OPERA conf_index_bp_opera opera boiling point QSAR confidence index conf_index_hl_opera opera Henry’s Law constant (air/water partition coefficient) at 25C QSAR confidence index conf_index_pka_opera opera QSAR confidence index conf_index_vp_opera opera Vapour pressure QSAR confidence index conf_index_ws_opera opera Water solubility 25*C QSAR confidence index hl_predrange_opera opera Henry’s Law constant (air/water partition coefficient) at 25C Log10 atm-m3/mole QSAR OPERA loghl_exp_opera opera Henry’s Law constant (air/water partition coefficient) at 25C Log10 atm-m3/mole experimental data loghl_pred_opera opera Henry’s Law constant (air/water partition coefficient) at 25C Log10 atm-m3/mole QSAR OPERA logoh_exp_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals Log10 cm3/molecule-sec experimental data logoh_pred_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals Log10 cm3/molecule-sec QSAR OPERA logoh_predrange_opera opera OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals Log10 cm3/molecule-sec QSAR OPERA logvp_exp_opera opera Vapour pressure Log10 mmHG experimental data logvp_pred_opera opera Vapour pressure Log10 mmHG QSAR OPERA logws_exp_opera opera Water solubility 25*C Log10 moles/L experimental data logws_pred_opera opera Water solubility 25*C Log10 moles/L QSAR OPERA pka_a_exp_opera opera Logarithmic (acid) dissociation constant experimental data pKa pka_a_pred_opera opera Logarithmic (acid) dissociation constant QSAR OPERA pka_a_predrange_opera opera Logarithmic (acid) dissociation constant QSAR OPERA pka_b_exp_opera opera Logarithmic (basic) dissociation constant experimental data pKb pka_b_pred_opera opera Logarithmic (basic) dissociation constant QSAR OPERA pka_b_predrange_opera opera Logarithmic (basic) dissociation constant QSAR OPERA vp_predrange_opera opera Vapour pressure Log10 mmHG QSAR OPERA ws_predrange_opera opera Water solubility 25*C Log10 moles/L QSAR OPERA ad_catmos_opera opera QSAR within applicability domain ad_cerapp_ago_opera opera QSAR within applicability domain ad_cerapp_anta_opera opera QSAR within applicability domain ad_cerapp_bind_opera opera QSAR within applicability domain ad_compara_ago_opera opera QSAR within applicability domain ad_compara_anta_opera opera QSAR within applicability domain ad_compara_bind_opera opera QSAR within applicability domain ad_index_catmos_opera opera QSAR applicability domain index ad_index_cerapp_ago_opera opera edc_pred_uncertainty QSAR applicability domain index ad_index_cerapp_anta_opera opera edc_pred_uncertainty QSAR applicability domain index ad_index_cerapp_bind_opera opera pred_edc; edc_pred_uncertainty QSAR applicability domain index ad_index_compara_ago_opera opera edc_pred_uncertainty QSAR applicability domain index ad_index_compara_anta_opera opera edc_pred_uncertainty QSAR applicability domain index ad_index_compara_bind_opera opera pred_edc; edc_pred_uncertainty QSAR applicability domain index catmos_epa_pred_opera opera Collaborative Acute Toxicity Modeling Suite. EPA_categories. 1 is LD50 ≤ 50 mg/kg; 2 is LD50 > 50 to ≤ 500 mg/kg; 3 is LD50 >500 to LD50 ≤ 5000 mg/kg; 4 is LD50 >5000 mg/kg QSAR OPERA catmos_ghs_pred_opera opera Collaborative Acute Toxicity Modeling Suite. GHS_categories. 1 is LD50 ≤ 5 mg/kg; 2 is LD50 > 5 to ≤ 50 mg/kg; 3 is LD50 >50 to LD50 ≤ 300 mg/kg; 4 is LD50 >300 to LD50 ≤ 2000 mg/kg; 5 is LD50 >2000 mg/kg QSAR OPERA catmos_ld50_exp_opera opera Collaborative Acute Toxicity Modeling Suite. LD50 point estimate model mg/kg experimental data catmos_ld50_pred_opera opera Collaborative Acute Toxicity Modeling Suite. LD50 point estimate model mg/kg QSAR OPERA catmos_ld50_predrange_opera opera Collaborative Acute Toxicity Modeling Suite. LD50 point estimate model mg/kg QSAR OPERA catmos_nt_pred_opera opera Collaborative Acute Toxicity Modeling Suite. Nontoxic. LD50 > 2000 mg/kg vs LD50 ≤ 2000 mg/kg QSAR OPERA catmos_vt_pred_opera opera Collaborative Acute Toxicity Modeling Suite. very_toxic LD50 ≤ 50 mg/kg vs LD50 > 50 mg/kg QSAR OPERA cerapp_ago_exp_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Agonist consensus experimental data cerapp_ago_pred_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Agonist consensus QSAR OPERA cerapp_anta_exp_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Antagonist consensus experimental data cerapp_anta_pred_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Antagonist consensus QSAR OPERA cerapp_bind_exp_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Binding consensus experimental data cerapp_bind_pred_opera opera Collaborative Estrogen Receptor Activity Prediction Project. Binding consensus QSAR OPERA compara_ago_exp_opera opera Collaborative Modeling Project for Androgen Receptor. Agonist consensus experimental data compara_ago_pred_opera opera Collaborative Modeling Project for Androgen Receptor. Agonist consensus QSAR OPERA compara_anta_exp_opera opera Collaborative Modeling Project for Androgen Receptor. Antagonist consensus experimental data compara_anta_pred_opera opera Collaborative Modeling Project for Androgen Receptor. Antagonist consensus QSAR OPERA compara_bind_exp_opera opera Collaborative Modeling Project for Androgen Receptor. Binding consensus experimental data compara_bind_pred_opera opera Collaborative Modeling Project for Androgen Receptor. Binding consensus QSAR OPERA conf_index_catmos_opera opera QSAR confidence index conf_index_cerapp_ago_opera opera QSAR confidence index conf_index_cerapp_anta_opera opera QSAR confidence index conf_index_cerapp_bind_opera opera QSAR confidence index conf_index_compara_ago_opera opera QSAR confidence index conf_index_compara_anta_opera opera QSAR confidence index conf_index_compara_bind_opera opera QSAR confidence index Product_volume_3y_Norway produktregisteret Norwegian product register tonnage imported or produced over 3 years long_range_transport_potential Script not completed assessment pred_sample_matrix Script estimated sample matriks based on fugacity and B and M score pred_sample_matrix_percent Script estimated sample matriks based on fugacity and B and M score usage_score_Norway Script based on Norwegian PR and REACH b_echa_exp Script B b_echa_pred Script B b_pred_uncertainty Script B b_reliability_score Script B b_score Script B exp_b Script B b_reliability_score, b_score pred_b Script B b_reliability_score, b_score exp_m Script M m_reliability_score, m_score m_reliability_score Script M m_score Script M pred_m Script M m_reliability_score, m_score has_empodat Script monitoring monitoring program empodat p_echa_exp Script P p_echa_pred Script P p_exp Script P p_pred Script P p_pred_uncertainty Script P ad_index_biodeg + ad_index_readybiodeg p_reliability_score Script P p_score Script P pred_mod_p Script P p_pred_uncertainty + ad_index_biodeg + ad_index_readybiodeg pred_p_opera Script P pred_mod_p + biodeg_loghalflife_pred + readybiodeg_pred edc_pred_uncertainty Script T ad_index_cerapp_anta,ad_index_cerapp_ago,ad_index_cerapp_bind,ad_index_compara_ago,ad_index_compara_anta,ad_index_compara_bind pred_edc Script T pred_t_aqua Script T pred T category pred_t_rat Script T t_echa_exp Script T exp T category t_echa_pred Script T pred T category t_enviro_reliability_score Script T t_echa_exp; t_exp_enviro; t_pred_norman t_enviro_score Script T t_echa_exp; t_exp_enviro; pred_t_aqua t_human_score Script T t_pred_norman Script T enviro tox pred EC or LC50 µg/L t_pred_norman_species_aqua Script T most sensitive species t_pred_test_min_aqua Script T t_pred_test_species_aqua Mol/L t_pred_test_species_aqua Script T most sensitive species t_pred_test_value Script T enviro tox pred EC or LC50 g/L t_tot_score Script T totaldetect_n_sediment_Norway Vannmiljø detected in air samples detection in Norwegian environment totaldetect_n__air_Norway Vannmiljø detected in articles detection in Norwegian environment totaldetect_n__articles_Norway Vannmiljø detected in biota detection in Norwegian environment totaldetect_n__water_Norway Vannmiljø detected in sediment detection in Norwegian environment totaldetect_n__biota_Norway Vannmiljø detected in water detection in Norwegian environment samples_n__sediment_Norway Vannmiljø number of samples analyzed detection in Norwegian environment samples_n__air_Norway Vannmiljø number of samples analyzed detection in Norwegian environment samples_n__articles_Norway Vannmiljø number of samples analyzed detection in Norwegian environment samples_n__water_Norway Vannmiljø number of samples analyzed detection in Norwegian environment samples_n__biota_Norway Vannmiljø number of samples analyzed detection in Norwegian environment detect_freq_percent__sediment_Norway Vannmiljø % positive detection in matrix detection in Norwegian environment detect_freq_percent__air_Norway Vannmiljø % positive detection in matrix detection in Norwegian environment detect_freq_percent__articles_Norway Vannmiljø % positive detection in matrix detection in Norwegian environment detect_freq_percent__water_Norway Vannmiljø % positive detection in matrix detection in Norwegian environment detect_freq_percent__biota_Norway Vannmiljø % positive detection in matrix detection in Norwegian environment is_in_Vannmiljo har vannmiljødata vannmiljo_parameter_id_Norway Vannmiljø unik ID for vannmiljø

Datasources included in PikMe Name Description Type of data Date downloaded Number of chemicals CompTox US EPA dashboard for chemical information. CompTox Chemicals Dashboard Resource Hub | US EPA Chemical identifiers, structural data, phys-chem, tox, fate. Predicted and experimental data May 2023 1,139,631 OPERA v.2.9 Suite of QSAR models. https://github.com/NIEHS/OPERA Predicted and experimental data for phys-chem, tox and fate. July 2024 1,096,458 EPIWEB V.4.1 US EPA EPI Suite database. EPI Suite™-Estimation Program Interface | US EPA Predicted and experimental data for phys-chem, tox and fate. May 2023 1,021,083 QSAR Toolbox v.4.4. ECHA tool for grouping and read across of chemicals, including profiling based on experimental and predicted data. https://qsartoolbox.org/ PBT profiler based on experimental data registered at ECHA and predicted data July 2023 9,635 NORMAN SUSDAT NORMAN SusDat is a frequently updated database compiling information provided by NORMAN network members and external contributors via the NORMAN Suspect List Exchange (NORMAN-SLE). Experimental and predicted data for phys-chem, tox and analytical methods. May 2024 82,397 Envirotox database with curated experimental data from ecotoxicity tests. EnviroTox - Tools for Calculating Ecotoxicological Thresholds of Concern Experimental tox data April 2024 4,259 Vannmiljø Database of monitoring data from Norway. https://vannmiljo.miljodirektoratet.no/ Detection frequency in different matrixes. July 2024 1,514 Norwegian Product register Database of chemicals in products imported or produced in Norway. Produktregisteret: Innrapportere mengder og produkter - miljodirektoratet.no Aggregated tonnage from year 2019-2021 produced or imported to Norway. July 2023 4,671 Chemical lists from ECHA REACH SVHC: authorized, candidates and intention list POPs and substances proposed as POPs ECHA Endocrine disruptor assessment Occupational exposure limits list WFD annex x priority substances Annex I part A priority substances pollutants in water Marine Environment Policy Framework Directive hazardous substances Prior Informed Consent Regulation: PIC Homepage - ECHA January 2024

Criteria for scoring system for P_score, B_score, M_score, T_eviro_score, T_human_score Score Persistence Bioaccumulation Mobility (eco)Toxicity(1) (human)Toxicity 5 vP: T1/2 > 60 d vB: BCF > 5000 vM: log KOC 40 d B: BCF > 2000 M: log KOC 4.5 (or log KOW > 2 & log KOA > 5) Not used Potentially T (pred): LC50 or EC10 or NOEC 3 Not T: LC50 or EC10 or NOEC > 100 µg/L (most sensitive species) Not T (pred): LD50>=2000 mg/kg bw Reliability score: Reliability was evaluated from 0-2 where the score “0” indicates that there is only predicted data available and that there is no information on the applicability of the prediction model and the score “2” is given to scores based on laboratory test-data. Values between 0 and 1 are the applicability index (AD) score10 from the model prediction. The scores were given on the most reliable data source when multiple data sources were available. Test-data were considered most reliable, then predicted data with the highest AD index or reliability score. If only predicted data without information on AD was available, this data was used, but with a reliability score of 0. Predicted data from QSAR toolbox PBT profiler were given a score of 1 since this profiler uses information from multiple QSARs where the applicability domains had been controlled.

PikMe: A Flexible Tool for Prioritizing Chemicals of Emerging Concern The Norwegian Environment Agency, NIVA, and NILU have launched PikMe, an open-source tool for prioritizing chemicals of emerging concern (CECs). With over 100,000 substances in use across Europe, PikMe supports evidence-based selection of chemicals for environmental monitoring by assessing persistence, mobility, bioaccumulation, toxicity, and other risk parameters. Its customizable framework helps identify high-risk substances while minimizing false negatives, improving efficiency in screening and monitoring. The database contains 1,139,631 chemical substances with extracted date from multiple data source in addition to a scoring system for different environmental concern and the reliability of these scores. It is in a tabulated format that can be accessed through PowerBI (Microsoft), R or other scrip-based tools reading csv or parquet files.