title: 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.
authors.affiliation: a Center for Environmental Risk Research , National Institute for Environmental Studies (NIES) , 16-2 Onogawa, Tsukuba 305-8506 , Japan.
authors.forename: A
authors.initials: A
authors.lastname: Furuhama
authors.affiliation: a Center for Environmental Risk Research , National Institute for Environmental Studies (NIES) , 16-2 Onogawa, Tsukuba 305-8506 , Japan.
authors.forename: K
authors.initials: K
authors.lastname: Hasunuma
authors.affiliation: a Center for Environmental Risk Research , National Institute for Environmental Studies (NIES) , 16-2 Onogawa, Tsukuba 305-8506 , Japan.
authors.forename: Y
authors.initials: Y
authors.lastname: Aoki
mesh_terms: D000818:Animals; D000460:Chlorophyta / Q000187:drug effects* / Q000254:growth & development; D003621:Daphnia / Q000187:drug effects*; D006863:Hydrogen-Ion Concentration; D009930:Organic Chemicals / Q000737:chemistry / Q000633:toxicity; D009990:Oryzias / Q000502:physiology*; D021281:Quantitative Structure-Activity Relationship; D013045:Species Specificity; D018675:Toxicity Tests; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity*
chemical_list: D009930:Organic Chemicals; D014874:Water Pollutants, Chemical
keywords: aquatic toxicity; interspecies QSAR; log D-based criterion; pH; structural alerts (SAs)