More than 2,100 chemically defined organic chemicals are listed in the Research Institute of Fragrance Materials/Flavor and Extract Manufacturers' Association (RIFM/FEMA) Database that are used as ingredients of fragrances for consumer products. An approach was developed for prioritizing these fragrance materials for aquatic risk assessment by first estimating the predicted environmental concentration (PEC) of these fragrance materials in the aquatic environment based upon their physicochemical properties and annual volume of use. Subsequently, an effect level was predicted with a general quantitative structure-activity relationship (QSAR) for aquatic toxicity, and a predicted no-effect concentration (PNEC) was calculated from this effect level by using an assessment factor (AF) that accounts for uncertainty in the toxicity QSAR prediction. A conservative AF of 10(6) was applied to the endpoint predicted by the QSAR to provide an adequate margin of safety in the calculation of the PNEC. The PEC was compared to the PNEC to characterize the risk to freshwater aquatic organisms (e.g., Daphnia magna and Pimephales promelas). If the ratio of PEC to PNEC was below one, the material was considered to have negligible environmental risk and to be acceptable for the aquatic environment at current use levels. If this ratio exceeded one, the PNEC was refined by using more specific QSAR models (Ecological Structure-Activity Relationships [ECOSAR]). If the ratio continued to exceed one, the material became a candidate for further aquatic risk assessment procedures, which involve iterative steps to refine the PEC, the PNEC, or both by using measured ecotoxicological endpoints. Prioritization for this latter process can be based upon the magnitudes of the estimated PEC:PNEC ratios. When using the first tier of this approach, only 568 of 2,141 fragrance materials (26.5%) in the RIFM/FEMA Database had PEC:PNEC ratios greater than one. This percentage decreased to only 164 materials (7.7%) when PNECs were derived with ECOSAR. Comparison of predicted PECs and PNECs with those based upon measured data confirmed the conservatism and low risk for type I errors associated with the framework. These combined exercises demonstrated the ability of this highly precautionary risk-based screening approach to quickly prioritize a large number of materials without benefit of experimental ecotoxicological or fate data.

A framework for prioritizing fragrance materials for aquatic risk assessment.

Despite significant recent advancements, global hydrological models and their input databases still show limited capabilities in supporting many spatially detailed research questions and integrated assessments, such as required in freshwater ecology or applied water resources management. In order to address these challenges, the scientific community needs to create improved large-scale datasets and more flexible data structures that enable the integration of information across and within spatial scales; develop new and advanced models that support the assessment of longitudinal and lateral hydrological connectivity; and provide an accessible modeling environment for researchers, decision makers, and practitioners. As a contribution, we here present a new modeling framework that integrates hydrographic baseline data at a global scale (enhanced HydroSHEDS layers and coupled datasets) with new modeling tools, specifically a river network routing model (HydroROUT) that is currently under development. The resulting ‘hydro-spatial fabric’ is designed to provide an avenue for advanced hydro-ecological applications at large scales in a consistent and highly versatile way. Preliminary results from case studies to assess human impacts on water quality and the effects of dams on river fragmentation and downstream flow regulation illustrate the potential of this combined data-and-modeling framework to conduct novel research in the fields of aquatic ecology, biogeochemistry, geo-statistical modeling, or pollution and health risk assessments. The global scale outcomes are at a previously unachieved spatial resolution of 500 m and can thus support local planning and decision making in many of the world's large river basins. Copyright © 2013 John Wiley & Sons, Ltd.

Global river hydrography and network routing: baseline data and new approaches to study the world's large river systems

Review of risk from potential emerging contaminants in UK groundwater.

Environmental fate of Triclosan in the River Aire Basin, UK.

Human health risk assessment from the presence of human pharmaceuticals in the aquatic environment

Development of a geography-referenced regional exposure assessment tool for European rivers—GREAT-ER

Development of a geography-referenced regional exposure assessment tool for European rivers - great-er contribution to great-er #1

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Development of a geography-referenced regional exposure assessment tool for European rivers—GREAT-ER

Development of a geography-referenced regional exposure assessment tool for European rivers - great-er contribution to great-er #1