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Acute toxicity estimation by calculation— Tubifex assay and quantitative structure‐activity relationships
Author(s) -
Tichý Miloň,
Rucki Marián,
Hanzlíková Iveta,
Roth Zdeněk
Publication year - 2008
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1897/08-037.1
Subject(s) - quantitative structure–activity relationship , ec50 , chemistry , acute toxicity , tubifex , tubifex tubifex , residual , stereochemistry , environmental chemistry , toxicity , organic chemistry , mathematics , biology , ecology , in vitro , biochemistry , algorithm
A quantitative structure–activity relationship (QSAR) model dependent on log P ( n — octanol/water), or log P OW , was developed with acute toxicity index EC50, the median effective concentration measured as inhibition of movement of the oligochaeta Tubifex tubifex with 3 min exposure, EC50( Tt ) (mol/L): log EC50( Tt ) = −0.809 (±0.035) log P OW — 0.495 (±0.060), n = 82, r = 0.931, r 2 = 0.867, residual standard deviation of the estimate = 0.315. A learning series for the QSAR model with the oligochaete contained alkanols, alkenols, and alkynols; saturated and unsaturated aldehydes; aniline and chlorinated anilines; phenol and chlorinated phenols; and esters. Three cross‐validation procedures proved the robustness and stability of QSAR models with respect to the chemical structure of compounds tested within a series of compounds used in the learning series. Predictive ability was described by q 2 = 0.801 (cross‐validated r 2 ; predicted variation estimated with cross‐validation) in LSO (leave‐a structurally series‐out) cross‐validation.