A case study of logistic QSAR modeling methods and robustness tests.
Acute toxicity (15-min EC(50)) determination of 16 substituted naphthalene compounds to Photobacterium phosphoreum was undertaken according to the standard procedures, while the effects of molecular structures of selected compounds on their toxicity to test microorganisms were logistically conducted using the quantitative structure-activity relationship (QSAR) technique. The relationship was developed as -log EC(50)=5.5916 (+/-0.1189)-7.4893(+/-0.4900)qH(+)+0.7771(+/-0.0619E(lumo)+0.0088(+/-0.0009)alpha(N=16, R(2)(adj)=0.9698, SE=0.0892, P=0.0000). The cluster analyses of individual structure descriptors as well as the quality control chart and Monte Carlo simulation test indicated that the prediction model was reasonable and robust even if tested with several different methods. Furthermore, the quantum chemical parameters entering into the QSAR model were used to discuss the possible toxicity pathways, and the results revealed that the selected compounds were reactive and their toxicity behaviors were complex processes containing physical partition stages as well as biochemical reaction stages.
Dongbin
Wei
W
State Key Laboratory of Pollution Control and Resource Reuse Research, and School of Environment, Nanjing University, Nanjing 210-093, P.R. China.
Aiqian
Zhang
Z
Zhongbo
Wei
W
Shuokui
Han
H
Liansheng
Wang
W
D007928:Lethal Dose 50; D008962:Models, Theoretical; D015394:Molecular Structure; D009010:Monte Carlo Method; D009281:Naphthalenes / Q000633:toxicity*; D010776:Photobacterium; D013329:Structure-Activity Relationship
D009281:Naphthalenes