Overview
Background
We are developing software tools addressing various aspects of organic contaminant fate and behaviour. These tools are made available for use by others through this website. The models are either Microsoft Excel files or executable programs for Windows 95/98/NT/2000, and are packaged as a .zip file. Most models also come with an accompanying .pdf document which describes the use of the program. You can also download these documents separately, in addition to several other technical reports.
Accessing The Models
In order to download one or all of these models, you will need a password. To obtain such a password, please e-mail Frank and briefly describe who you are and what you want to use the model for. You will then be given a unique username and password with which you will be able to access the models.
Accessing The Technical Reports
No password is necessary to download the technical reports.
Models
The EFA Model v 1.0 (emission fractions approach model – download)
The EFA (Emissions Fractions Approach) Model is a steady-state multimedia model for screening the long-range environmental transport potential (LRTP) of organic chemicals. The point of departure for the EFA Model is the Level 3 model in the OECD Pov and LRTP Screening Tool described by Wegmann et al. (2009) (https://doi.org/10.1016/j.envsoft.2008.06.014 ). In the EFA Model we have developed and implemented a new set coherent LRTP metrics which has the potential to reduce the risk of false positive/negatives in LRTP assessments. A detailed account is offered in Breivik, K., McLachlan, M.S., Wania, F. 2022. Environ. Sci. Technol. 56, 17, 11983–11990 (https://doi.org/10.1021/acs.est.2c03047 )
ICECRM 1.1 (indoor chemical exposure classification/ranking model – download)
ICECRM (indoor chemical exposure classification/ranking model) is a steady-state model for the screening-level assessment of near-field human exposure to neutral organic chemicals released indoors. ICECRM adopts an existing multimedia indoor chemical fate model (described in Zhang, X.M.; Diamond, M.L.; Ibarra, C.; Harrad, S. Environ. Sci. Technol. 2009, 43: 2845-2850) and couples it with a human exposure model. Modifications of the indoor chemical fate model include (1) a particle mass balance, (2) consideration of the orientation of indoor surfaces; and (3) allowing for the possibility of human feedback on the chemical mass balance in the indoor environment. The human model includes three compartments (hands surface, other skin surface, rest of the human body). The first two compartments are separated from the main body because chemicals on hands and skin surfaces contribute to human exposure indoors via hand-to-mouth transfer and dermal permeation, respectively. By considering human feedback on chemical mass balance, the model probes how human intake and elimination of a chemical impacts its fate indoors. The model considers the following chemical exposure pathways to humans: 1) inhalation of gaseous and particulate chemicals in indoor air, 2) non-dietary ingestion of dust and through hand-to-mouth contact following indoor surface contact, and 3) dermal permeation. The model equations, formulated in fugacity notation and programmed in Visual Basic for Application (VBA) in Excel 2007, quantify chemical transport, degradation, distribution and exposure processes for up to 10,000 chemicals at a time. A detailed description of ICECRM is provided in Zhang, X.M.; Arnot, J.A.; Wania, F. A model for screening-level assessment of near-field human exposure to neutral organic chemicals released indoors. Environ. Sci. Technol. 2014.
The CoZMoMAN Model (download)
This is a model which combines the multimedia fate and transport model CoZMo-POP2 with the bioaccumulation model ACC-HUMAN. The physical environmental model allows the user considerable flexibility in terms of the spatial resolution of the water body. It also constructs complete steady state mass budgets for air, water and particulate organic carbon between the model compartments from the environmental parameters supplied by the user. A detailed description of the model is provided in Wania F., Breivik K., Persson N.J., McLachlan M.S. (doi). The bioaccumulation model is mechanistic, non-steady state model which considers potential routes of human exposure through aquatic and terrestrial food chains and also by air and water. A detailed description of the model is provided by Czub G. and McLachlan M.S. (doi). The CoZMoMAN model links these two models, using the environmental concentrations from CoZMo-POP2 to drive the bioaccumulation model ACC-HUMAN. A detailed description is provided by Breivik K., Czub G., McLachlan M.S., Wania F. (doi). By clicking ‘download’, you agree to the license agreement for the CoZMoMAN software.
The Global Distribution Model (Globo-POP Version 1.1) (download)
Developed by Frank Wania and Donald Mackay (Trent University, Canada) for the Canadian Department of Indian Affairs and Northern Development, this model is described extensively in a number of journal publications. It is a zonally averaged multi-media model describing the global fate of persistent organic chemicals on the time scale of decades. Version 1.1 has a number of modifications compared to the version distributed earlier: It now allows for solid phase transport in the description of diffusive gas exchange between the atmosphere and soil compartment, as described in McLachlan, M. S., G. Czub, F. Wania. The influence of vertical sorbed phase transport on the fate of organic chemicals in surface soils. Environ. Sci. Technol. 2002, 36, 4860-4867 (doi). It also uses an estimation of the gas/particle partitioning equilibrium in the atmosphere based on KOA, as described in Wania, F., G. L. Daly. Estimating the contribution of degradation in air and deposition to the deep sea to the global loss of PCBs. Atmos. Environ. 2002, 36, 5581-5593 (doi). Finally, it includes the capability to calculate the Arctic Contamination Potential of an organic chemical, as described in Wania, F. Assessing the potential of persistent organic chemicals for long-range transport and accumulation in polar regions. Environ. Sci. Technol. 2003, 37, 1344-1351 (doi). By clicking ‘download’, you agree to the license agreement for the Globo-POP software.
The CoZMo-POP2 Model (download)
This is a mechanistic, non-steady state model describing a drainage basin corresponding to a marine coastline or a large lake. The model allows the user considerable flexibility in terms of the spatial resolution of the water body. It also constructs complete steady state mass budgets for air, water and particulate organic carbon between the model compartments from the environmental parameters supplied by the user. A detailed description of the model is provided in Wania F., Breivik K., Persson N.J., McLachlan M.S. (doi). By clicking ‘download’, you agree to the license agreement for the CoZMo-POP 2 software.
The ppLFER-based Level III Model (download)
Developed by Knut Breivik and Frank Wania this is a modified version of the level III fugacity model (Mackay and Paterson, 1991) which is using poly-parametric linear free energy relationships (PP-LFERs) to quantify equilibrium phase partitioning in the environment. It thus requires the input of LSER solute descriptors instead of the classical physical chemical properties, such as vapour pressure, water solubility and octanol-water partition coefficient. The model is specifically suited to address polar organic chemicals in addition to the non-polar organic chemicals for which the original Level III model was developed. A detailed description of the model is provided in Breivik K., Wania F. Expanding the applicability of multimedia fate models to polar organic chemicals. Environ. Sci. Technol. 2003, 37, 4934-4943 (doi). By clicking ‘download’, you agree to the license agreement for the ppLFER-based Level III software.
The POPCYCLING-Baltic Model (download)
Developed by Frank Wania, Johan Persson, Antonio Di Guardo and Michael S. McLachlan as part of the POPCYCLING-Baltic project by the Environment and Climate Research Programme of the European Comission, this model describes persistent organic pollutant fate in the Baltic Sea environment. By clicking ‘download’, you agree to the license agreement for the POPCYCLING software.
The CoZMo-POP Model (download)
This model is an earlier version of the CoZMo-POP 2 Model. It is also a non-steady state mass balance model for POPs in the coastal zone based on the fugacity approach, but has a lower spatial resolution of the aquatic environment and a less sophisticated description of the sediments and the processes associated with sediments. This model has been used for studying the effect of forests on the environmental fate of organic contaminants and for exploring the effect of sorbed phase transport in soil. By clicking ‘download’, you agree to the license agreement for the CoZMo-POP software.
IFS-HLN Prediction Spreadsheet (Version 1.0) (download)
This spreadsheet calculator is part of the supporting information for the paper by Brown T.N., Arnot J.A., and Wania F. published in Environmental Science & Technology, 2012. (doi) In short this spreadsheet provides a list of fragments as SMARTS (link to SMARTS description) substructure search strings which can then be used in third party software to obtain fragment counts for a list of chemicals. These fragment counts can then be entered into the IFS-HLN spreadsheet to obtain predictions for fish biotransformation half-lives and the associated domain of applicability calculations, as described by Brown et al. The spreadsheet is provided as-is without license or guarantee. Any errors may be brought to the author’s attention, and any future fixes or modifications will be noted in the version documentation.