ePiE

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About

ePiE is a spatially explicit model that estimates concentrations of active pharmaceutical ingredients (APIs) in surface waters across Europe (Oldenkamp et al. 2018). Based on relatively few data entries such as national consumption data, compound properties and environmental fate parameters, the ePiE model estimates average pharmaceutical concentrations in European river catchments. This application was developed by Selwyn Hoeks at Radboud University supported by the PREMIER project to facilitate the use of the ePiE model.

Instructions

By clicking through the different tabs at the top of the page, you can parameterize and run the ePiE model. For defining the API properties there are two options:

  • You can make use of a pre-defined list of APIs for which the model is already parametrized (see Oldenkamp et al. 2018)
  • You can parametrize the model yourself for new APIs by providing the required data entries.

A comprehensive manual can be found here: manual

More details about the model equations can be found here: technical details

Model version

Current version: 2.0

Questions & support

For any questions, please contact Selwyn Hoeks via email: selwyn.hoeks@ru.nl.

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Instructions

In this tab, the API's physicochemical properties as well as fate properties need to be specified. API properties can be entered manually using the tables below or loaded from an Excel file. An Excel template with the values for 36 example APIs can be retrieved from the button 'Get Excel template'. The Excel template includes a pre-defined list of APIs for which the model is already parametrized, these can be used directly, modified or replaced by new APIs.

  1. For a new API you need to provide at least input values for Table 1 (compound properties), either fill them manually using the "Edit table" button or load the parameters from an Excel file.
  2. Values specified in Table 2 (fate parameters) can be filled when known or estimated using build-in QSARs by clicking the 'Calculate default values' button above Table 2.

All values need to be filled in both tables need to be filled to continue.

Table 1 - API properties

Please hover over the table headers to get an explanation of each parameter.

API

(id)

Name of the active pharmaceutical ingredient (API) 		CAS

(number)

CAS number 		class

(neutral/acid/base)

Chemical class of the API

(neutral/acid/base)

 		MW

(g/mol)

Molecular weight (for APIs that are salts: preferably enter molecular weight of free acid/base)

(g/mol)

 		KOW_n

(-)

Octanol/water partitioning coefficient of the neutral form

-

 		Pv

(Pa)

Vapour pressure at 25 °C

Pa

 		S

(mg/L)

Solubility in water at 25 °C

mg/L

 		pKa

(-)

Acid dissociation coefficient

-

 		f_uf

(-)

Fraction of dose excreted unchanged via urine

-

k_bio_wwtp

(unit)

First order biodegradation rate constant for secondary treatment

unit

Table 2 - API-specific fate parameters

API

(id)

Name of the active pharmaceutical ingredient (API) 		Kp_ps_n

(L/kg)

Sewage-solids water partitioning coefficient of neutral form

L water/kg solids

 		Kp_as_n

(L/kg)

Activated sludge-solids water partitioning coefficient of neutral form

L water/kg solids

 		Kp_sd_n

(L/kg)

Sediment-solids water partitioning coefficient of neutral form

L water/kg solids

 		KOC_n

(-)

...

...
API

(id)

Name of the active pharmaceutical ingredient (API) 		KOW_alt

(-)

Octanol/water partitioning coefficient of the alternative form

-

 		Kp_ps_alt

(L/kg)

Sewage-solids water partitioning coefficient of alternative form

L water/kg solids

 		Kp_as_alt

(L/kg)

Activated sludge-solids water partitioning coefficient of alternative form

L water/kg solids

 		Kp_sd_alt

(L/kg)

Sediment-solids water partitioning coefficient of alternative form

L water/kg solids

 		KOC_alt

(-)

...

...

DEV

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River basin selection

Use the map below to select one or multiple river basins to compute surface water concentrations for. You can remove already selected basins by clicking on them for a second time or by clicking on their ID listed below the map.

Instructions

  1. Select one or multiple basins, the selected basins list below the map shows which basins ePiE will be run for.
  2. Select the desired flow conditions from the drop down menu at the bottom of the screen.

The basin map can be reloaded when needed (for example when the map does not load properly).

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Selected basins:

    Select flow conditions

    ePiE has the option to make predictions for the longterm yearly average flow, minimum and maximum flow conditions for the years 2000-2015. The default option is average yearly flow. Use the drop-down menu below to change the flow conditions.

    Set flow condition:

    Selected flow:

    Average

    WWTP removal

    Within the ePiE model, locations and specifications of European wastewater treatment plants (WWTPs) are based on the 'Urban Waste Water Treatment Database' (UWWTD). Please note that therefore, small treatment plants (less then 2000 population equivalents) are not integrated into ePiE. To account for wastewater treatment within ePiE, removal fractions per API are required for each individual treatment step within a WWTP. Primary and secondary removal rates can be estimated via SimpleTreat 4.0 (based on compound properties) or entered manually (e.g. based on experimental or literature data).

    Instructions:

    • Run SimpleTreat 4.0, possible when the tables on the previous tab are all filled.
    • Or, click "Edit table" and fill the removal fractions manually. Removal fractions need to be between 0 and 1.

    Use the "More information" button below to learn more about the definitions of individual treatment steps.

    The definitions of individual treatment steps used within ePiE are based on the EU Urban Waste Water Treatment Directive and the in OECD glossary:

    Primary treatment refers to the “treatment of urban wastewater by a physical and/or chemical process involving settlement of suspended solids, or other processes in which the BOD5 of the incoming waste water is reduced by at least 20 % before discharge and the total suspended solids of the incoming waste water are reduced by at least 50 %”.

    Secondary treatment is the second step in most waste treatment systems during which bacteria consume the organic parts of the wastes. This is accomplished by bringing the sewage, bacteria and oxygen together in trickling filters or within an activated sludge process. Secondary treatment removes all floating and settleable solids and about 90 per cent of the oxygen—demanding substances and suspended solids. Disinfection by chlorination is the final stage of the secondary treatment process.

    Source: Glossary of Environment Statistics, Studies in Methods, Series F, No. 67, United Nations, New York, 1997

    Table 3 - Removal due to primary and secondary treatment steps

    API (ID) Primary removal fraction Secondary removal fraction

    Table 4 - Additional removal due to advanced treatment steps

    Advanced removal fractions need be set manually.

    API (ID)Explanation1 Removal fraction activated carbonExplanation3 Removal fraction ozoneExplanation4 Removal fraction UVExplanation5

    Consumption data

    By clicking the button 'Generate table', a table will be created below based on the selected river basins and their respective countries. The average per capita consumption values (g/capita/year) can be entered at the top, which will automatically populate the country-specific total consumption values (kg/year) based on the population in a specific year (default is 2024).

    Instructions

    1. Click "Generate table" to create the table with required consumption data.
    2. Fill the per capita yearly consumption (g/capita/year) in the first table (by clicking the "Edit table" button).
    3. Select the year for the country-specific populaton numbers.
    4. (optionally) Overwrite the country-specific consumption values (in kg/year).
    Generating consumption table, please wait...

    Please hover over the table headers to get an explanation of each parameter as well as the required unit.

    Save/load parameterization

    After parameterisation the ePiE model can be run. Additionally, the current workspace (all settings stored in the previous tabs) can be exported for future runs.

    Run ePiE

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    Progress:

    Here the estimated river concentrations can visualized spatially on a map, click the button 'Generate map' to visualize the results. Additionally, the spatial data can be exported as GeoJSON file and the full output data (including non-spatial data) can be exported as Excel file.

    Here the risks are mapped spatially by comparing the estimated river concentrations against a risk threshold. Please set the risk threshold you want to compare the concentrations against and click the button 'Generate map'.

    Here the estimated river concentrations can summerized. Click the button 'Calculate statistics' to populate the table.

    Here the estimated environmental risks can summerized based on the estimated river concentrations and risk threshold. Enter the desired risk threshold and click the button 'Calculate risk statistics' to populate the table.

    Full ePiE settings

    All settings in the current workspace can be viewed below. Additionally, the current workspace (all settings stored in the previous tabs) can be exported for future runs.

    API properties:

    {Undefined}

    WWTP removal:

    {Undefined}

    Selected basins:

    {Undefined}

    Selected flow:

    {Undefined}

    Consumption data:

    {Undefined}