Ecotoxicity modeling, aquatic

In a study by Andersson et al. [30], the possibilities to use quantitative structure-activity relationship (QSAR) models to predict physical chemical and ecotoxico-logical properties of approximately 200 different plastic additives have been assessed. Physical chemical properties were predicted with the U.S. Environmental Protection Agency Estimation Program Interface (EPI) Suite, Version 3.20. Aquatic ecotoxicity data were calculated by QSAR models in the Toxicity Estimation Software Tool (T.E.S.T.), version 3.3, from U.S. Environmental Protection Agency, as described by Rahmberg et al. [31]. To evaluate the applicability of the QSAR-based characterization factors, they were compared to experiment-based characterization factors for the same substances taken from the USEtox organics database [32], This was done for 39 plastic additives for which experiment-based characterization factors were already available. 

In a first attempt to derive characterization factors with QSARs, the entire dataset of plastics additives was included, and aquatic ecotoxicity was predicted for two different trophic levels. This generated characterization factors that did not correspond well with the ones derived from experimental data [30]. Hardly surprising, but a clear indication that two trophic levels are unsufficient. A second attempt to derive characterization factors with QSARs are currently being performed [31]. In this second attempt, substances that are difficult to model in QSAR models have been removed from the dataset and the ecotoxicity has been predicted for three different trophic levels instead of two. However, results have not yet been obtained from this second attempt. If the results show that it is possible to derive reliable characterization factors by the use of QSARs, the current data gap regarding characterization factors for human toxicity and ecotoxicity could be... 

Impact 2002 This model provides close to 1,000 characterization factors for the midpoint categories human toxicity, aquatic ecotoxicity, and terrestrial ecotoxicity according to the LCIA methodology. The model is parameterized in a nonspatial and a spatial European model nested in a nonspatial world model, as well as a complete world model... 

Fourteen formulations of chemical alternatives were submitted to EPA under confidentiality and they were assessed based on numerous human health and ecotoxicity endpoints in addition to bioaccumulation potential and environmental persistence. They were also screened for potential exposure to workers, users and the aquatic environment. Where data gaps existed, EPA experts used models and chemical analogs to estimate the hazard for a particular endpoint. The literature and test data reviews were published in the final report, Environmentally Preferable Options for Furniture Fire Safety Low Density Furniture Foam . In addition, each hazard endpoint was ranked with a concern level (High, Moderate or Low) based on the criteria used by the EPA s New Chemicals Program to rate the concern level of new chemicals submitted under the Toxic Substance Control Act (TSCA). As seen in Figure 8.2, where the hazard endpoint rankings are bold, the value is based on experimental data. Where the hazard endpoints are presented in italic font, the value is estimated based on models or chemical analogs. In this way, detailed hazard information was summarized and presented in a clear and concise format. 

The evaluation for aquatic toxicity on daphnids and fish is reported in Tables 12 and 13. Bold values indicate that compounds are out of the model applicability domain (ECOSAR) or that the prediction is not reliable. ECOSAR and ToxSuite are able to predict all the selected compounds while T.E.S.T. fails in prediction for the daphnia toxicity of perfluorinated compounds (PFOS and PFOA). Tables 12 and 13 include also a limited number of experimental results provided by the model training dataset (some data are extracted from USEPA Ecotox database). Predicted results are in agreement for five compounds only (2, 3, 5, 13 and 14) for both endpoints while the predictions for the other compounds are highly variable. 

Nendza, M. (1991) Predictive QSAR models estimating ecotoxic hazard of phenylureas Aquatic toxicity. Chemosphere 23, 497-506. 

Hovatter P et al., Ecotoxicity of nitroaromatics to aquatic and terrestrial species at army superfund sites, Environ. Toxicol. Risk Assess. Model. Risk, 6, 117, 1997. 

Such simple models need validation and for this reason ETAD is conducting in a field study to investigate some representative dyes (at manufacturing sites and dyehouses) under a project termed Pathways of Colorants to the Environment. The environmental risk posed by a colorant is a function of both its inherent ecotoxicity and the concentrations attained in the environmental compartments. Unlike other substances eg, household detergents) which are emitted continuously, dyes releases result mainly from batch processes and result in spatial and temporal peak emissions. Obviously, short-time concentrations should be compared with acute data on ecotoxicity, whereas long-tom residual concentrations need to be cranpared with chronic effect levels. Because, data on chronic effects are not often available, empirical information serves as a basis for the effects assessment, ie, the extrapolation to a Predicted No Effect Concentration (PNEC). This PNEC value is to be compared with the so-called Predicted Environmental Concentration (PEC) in order to estimate safe levels of residual dye in the environment. Since it is the dissolved state in which a dyes may become biologically available, it is the aquatic environmental compartment which is primarily addressed here. Nonetheless, some consideration of the impact of dyes on sewage and soil is also included. 

Selection of impact categories, category indicators, and characterization models. Impact categories are environmental issues of concern. Some, such as ecotoxicity (terrestrial or aquatic) and human health toxicity, are familiar from the discussion of risk characterization in Section 2.2. Others do not typically enter into environmental risk assessments outside the context of LCA. Such impact... 

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