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

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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 P OW) 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 P OW – 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.
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Keywords: aquatic toxicity; interspecies QSAR; log D-based criterion; pH; structural alerts (SAs)

Document Type: Research Article

Affiliations: Center for Environmental Risk Research, National Institute for Environmental Studies (NIES), 16-2 Onogawa, Tsukuba, 305-8506, Japan

Publication date: October 3, 2015

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