Theoretical descriptors for the correlation of aquatic toxicity of environmental pollutants by quantitative structure-toxicity relationships.
Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R(2) = 0.96, and a five-parameter correlation was found for class 2 toxins with R(2) = 0.92. A five-parameter correlation for class 3 toxins had R(2) = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.
Katritzky
A R
AR
Florida Institute of Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, USA. katritzky@chem.ufl.edu
Tatham
D B
DB
Maran
U
U
D000818:Animals; D016208:Databases, Factual; D008954:Models, Biological; D011036:Poecilia; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000145:classification / Q000633:toxicity*
D014874:Water Pollutants, Chemical