[Hologram quantitative structure-activity relationship for predicting acute toxicity of benzene derivatives to the tadpoles (Rana japonica)].
Acute lethal toxicity, the negative logarithm of 12 h acute median lethal molar concentration (expressed as 12h-log1/LC50, mol/L) of a series of benzene derivatives to Rana japonica tadpoles was determined. The relationship between the structure of benzene derivatives and their acute lethal toxicity was investigated by using hologram quantitative structure-activity relationship (HQSAR). The influence of hologram length, fragment size and distinction parameters on the quality of HQSAR model was studied. The robustness and predictive ability of the model were also validated by Leave-One-Out cross-validation procedure. The tested 51 compounds revealed a range of acute median lethal toxicity (12h-log1/LC50, mol/L) from 2.07 to 4.56. As a result, the best model was generated using a fragment size of 6-7 from a hologram length of 83 with 6 components. The HQSAR model showed a conventional correlation coefficient r2 of 0.942 and a Leave-One-Out cross-validation r2(cv) equal to 0.849, indicating the model possess high statistical quality in the prediction of acute toxicity of novel benzene analogs.
Huang
Hong
H
College of Marine Science and Technology, Shanghai Fisheries University; Shanghai 200090, China.
Yang
Hong
H
Fan
Wei
W
Wang
Lian-sheng
LS
D000818:Animals; D001555:Benzene Derivatives / Q000737:chemistry / Q000633:toxicity*; D006696:Holography; D007814:Larva / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D011898:Ranidae; D023382:Toxicity Tests, Acute
D001555:Benzene Derivatives