DOI: 10.5281/zenodo.15647470
title: Database for PikMe – Efficient Prioritization, Identification, and Quantification of Emerging Environmental Pollutants

description: 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. 

 
description: 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



 
description: 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 < 2 



 T 

(exp): < 10 µg/L 



SVHC based on Toxic, carcinogen, PBT or EDC





4 



P: T1/2 > 40 d 



B: BCF > 2000 



M: log KOC < 3 



T (pred): < 10 µg/L 

Potentially T (exp): LC50 or 

EC10 or NOEC < 100 µg/L 



vT (pred): LD50<50 mg/kg bw 

T (pred): LD50< 2000 mg/kg bw





3 



Potentially P: not readily biodegradable 



Potentially B: log KOW > 4.5  (or log KOW > 2 & log KOA > 5) 



Not used



Potentially T (pred): LC50 or 

EC10 or NOEC < 100 µg/L 



EDC pred

 





2 



No data 



No data 



No data 



No data 



No data 





1 



Not P: Readily biodegradable 



Not B: BCF < 2000 or log KOW < 2  (or log KOA < 5 & log KOW < 2) 



Not M: log KOC > 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.
description: 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