Assessment of chemical screening outcomes based on different partitioning property estimation methods

Prioritizing Chemicals and Data Requirements for Screening-Level Exposure and Risk Assessment

“…We compiled the chemical data required to screen and evaluate more than 12,000 organic chemicals using four metrics for far-field human exposure and exposure potential calculated with a mass balance multimedia model and included the propagation of uncertainty in chemical property data on exposure estimates. The mass balance modeling approach provides single values for risk and hazard assessment and prioritization rather than multiple binary PBT pass/fail scores that are difficult to interpret in terms of risk and prioritization and do not address uncertainties in the data (Arnot and Mackay 2008; Zhang et al 2010). The mass balance approach may therefore be more effective when seeking possible alternatives for chemical replacement (Lakind and Birnbaum 2010; Lavoie et al 2010) because uncertainty in chemical information, particularly emission rates, can be included and the results compared.…”

“…The pass/fail criteria are variable (i.e., dependent on the regulatory program) and the multiple binary scoring results reduce consistency and transparency in decision making (Arnot and Mackay 2008; van Wezel and Jager 2002). Although uncertainty is prevalent because of data gaps and the necessary reliance on models (Arnot and Gobas 2006; Zhang et al 2010), the PBT pass/fail methods do not provide guidance for addressing uncertainty. In contrast, “holistic” mass balance exposure models provide single numerical values for screening and priority setting [e.g., chemical intake fraction (Bennett et al 2002)], and they can also include sensitivity and uncertainty analyses (Hertwich et al 1999; Huijbregts et al 2000; McKone 1994) using the same basic chemical information included in PBT methods (i.e., partitioning and degradation rate data).…”

Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K

“…Since experimental data are often unavailable, reliable prediction methods are of utmost importance. Current prediction methods are consistent only to a certain degree: a screening test of 529 substances using four established prediction methods showed a mere consistence for~70% of the set members (Zhang et al, 2010).…”

“…The ability of the method to successfully predict environmentally important partition coefficients was demonstrated on a variety of occasions, with respect to a diversity of compounds as well as properties (Arp et al, 2006;Klamt et al, 2002;Nakajoh et al, 2009;Niederer and Goss, 2008;Oleszek-Kudlak et al, 2005;Schr€ oder et al, 2011aSchr€ oder et al, , 2010aSchr€ oder et al, , 2010bWang et al, 2013;Wittekindt and Goss, 2009;Zhang et al, 2010).…”

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere

“…These properties are generally described by global parameters like global half-lives in air and soil, organic carbon-water partition coefficients, etc. For some chemicals where robust experimental data are lacking, these parameters are highly uncertain (Zhang et al, 2010;Odziomek et al, 2013;Yue & Li, 2013). To our knowledge, the sensitivity of such parameters on reemissions was scarcely investigated.…”