Interspecies quantitative structure–activity relationships (QSARs) for eco-toxicity screening of chemicals: the role of physicochemical properties

Abstract

In addition to molecular structure profiles, descriptors based on physicochemical properties are useful for explaining the eco-toxicities of chemicals. In a previous study we reported that a criterion based on the difference between the partition coefficient (log POW) and distribution coefficient (log D) values of chemicals enabled us to identify aromatic amines and phenols for which interspecies relationships with strong correlations could be developed for fish-daphnid and algal-daphnid toxicities. The chemicals that met the log D-based criterion were expected to have similar toxicity mechanisms (related to membrane penetration). Here, we investigated the applicability of log D-based criteria to the eco-toxicity of other kinds of chemicals, including aliphatic compounds. At pH 10, use of a log POW - log D > 0 criterion and omission of outliers resulted in the selection of more than 100 chemicals whose acute fish toxicities or algal growth inhibition toxicities were almost equal to their acute daphnid toxicities. The advantage of log D-based criteria is that they allow for simple, rapid screening and prioritizing of chemicals. However, inorganic molecules and chemicals containing certain structural elements cannot be evaluated, because calculated log D values are unavailable.

Dissipation Profiles of Tristyrylphenol Ethoxylate Homologs in Lettuce under Greenhouse and Field Conditions

“…A teratogenic effect on zebra fish embryo was also observed in an acute toxicity study . Furthermore, styrenated phenols, intermediates in the production of TSPEOs, have shown toxicities in Oryzias latipes and Pseudokirchneriella subcapitata. − …”

Ecotoxicological prediction of organic chemicals toward Pseudokirchneriella subcapitata by Monte Carlo approach

“…The OECD and US-EPA (United States Environmental Protection Agency) recommend P. subcapitata for ecotoxicological bioassays since this microalga exhibit faster growth rates and better susceptibility to diverse toxins than other algae. [1][2][3][4] In the ecological risk assessment, the most commonly used measurement to summarize ecotoxicological effects is the ECx (effective concentration) where x can be 5-100. 5,6 However, the toxicological in vivo studies of all potential chemicals are practically impossible because these bioassays are expensive and time-consuming.…”

“…The eco-toxicities of chemicals at different endpoints are measured according to the test guidelines of the OECD (Organization for Economic Co-operation and Development) and are utilized for regulative purposes. 1 Pseudokirchneriella subcapitata ( P. subcapitata ) is a microalga and it is frequently employed as a bioindicator species in freshwater habitats to measure nutrient or hazardous chemical levels. The OECD and US-EPA (United States Environmental Protection Agency) recommend P. subcapitata for ecotoxicological bioassays since this microalga exhibit faster growth rates and better susceptibility to diverse toxins than other algae.…”

Different dissipation potential and dietary risk assessment of tristyrylphenol ethoxylates in cowpea ecosystem in China

“…TSPEOn had moderate acute toxicity, subchronic toxicity, thyroid, and liver toxicity in mammals (4, 5). Furthermore, its degradation intermediates, styrenated phenols were demonstrated to have acute toxicity or estrogenic activity in Pseudokirchneriella subcapitata and Oryzias latipes (6)(7)(8). Considering the toxicity and the large production volumes, the United States Environmental Protection Agency has set a TSPEOn limit of no more than 15% in pesticide formulations in 2010 (4).…”