Interspecies quantitative structure-activity relationship model for aldehydes: Aquatic toxicity

被引:43
作者
Dimitrov, S [1 ]
Koleva, Y
Schultz, TW
Walker, JD
Mekenyan, O
机构
[1] Bourgas As Zlatarov Univ, Lab Math Chem, Burgas 8010, Bulgaria
[2] Univ Tennessee, Coll Vet Med, Dept Comparat Med, Knoxville, TN 37901 USA
[3] US EPA, TSCA Interagency Testing Comm, Washington, DC 20460 USA
关键词
aquatic toxicology; aldehydes; fish; aquatic invertebrates;
D O I
10.1897/02-579
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
The present study proposes a generic interspecies quantitative structure-activity relationship (QSAR) model that can be used to predict the acute toxicity of aldehydes to most species of aquatic organisms. The model is based on the flow-through fathead minnow (Pimephales promelas) 50% lethal concentration (LC50) data combined with other selected fish acute toxicity data and on the static ciliate (Tetrahymena pyriformis) 50% inhibitory growth concentration (IGC50) data. The toxicity of Schiff-base acting aldehydes was defined using hydrophobicity, as the calculated log 1-octanol/water partition coefficient (log K-ow), and reactivity, as the donor delocalizability for the aldehyde O-site (DO-atom). The fish model [log 1/LC50 = -2.503(+/-1.950) + 0.480(+/-0.052) log K-ow + 18.983(+/-6.573) DO-atom, n = 62, r(2) = 0.619, s(2) = 0.241, F = 48.0, Q(2) = 0.587] compares favorably with the ciliate model [log 1/IGC50 = -0.985(+/-1.309) + 0.530(+/-0.044) log K-ow + 11.369(+/-4.350) DO-atom = 81, r(2) = 0.65 1, s(2) = 0.147, F = 72.9, Q(2) = 0.626]. The fish and ciliate surfaces appear to be parallel, because they deviate significantly only by their intercepts. These observations lead to the development of a global QSAR for aldehyde aquatic toxicity [log E-1 = b(E)(Organism) + 0.505(+/-0.033) log K-ow + 14.315(+/-3.731) DO-atom = 143, r(2) = 0.698, s(2) = 0.187, s(Fish)(2) = 0.244, s(Ciliate)(2) = 0.149, F = 98, Q(2) = 0.681]. The general character of the model was validated using acute toxicity data for other aquatic species. The aldehydes global interspecies QSAR model could be used to predict the acute aquatic toxicity of untested aldehydes and to extrapolate the toxicity of aldehydes to other aquatic species.
引用
收藏
页码:463 / 470
页数:8
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