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DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead Minnow
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AbstractThe DFT‐B3LYP method, with the basis set 6‐311G**, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics. EHOMO, ELUMO, QC, QN, QNO2 and μ were selected as quantum chemical descriptors. The acute toxicity (−lg LC50) of these compounds to the fathead minnow along with the six descriptors was used to establish the quantitative structure‐activity relationships (QSARs). Through stepwise multiple linear regression analysis, a model was established as follows: −lg LC50=9.524−39.527ELUMO+16.859EHOMO+15.130Q+4.166QC (n=28, R=0.912, SE=0.361, F=28.468). The model was applied to predict and elucidate the toxicity of nitroaromatics successfully. Furthermore, a metabolic route of nitroaromatics in fathead minnow was proposed.
Title: DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead Minnow
Description:
AbstractThe DFT‐B3LYP method, with the basis set 6‐311G**, was employed to calculate the molecular geometries and electronic structures of 31 nitroaromatics.
EHOMO, ELUMO, QC, QN, QNO2 and μ were selected as quantum chemical descriptors.
The acute toxicity (−lg LC50) of these compounds to the fathead minnow along with the six descriptors was used to establish the quantitative structure‐activity relationships (QSARs).
Through stepwise multiple linear regression analysis, a model was established as follows: −lg LC50=9.
524−39.
527ELUMO+16.
859EHOMO+15.
130Q+4.
166QC (n=28, R=0.
912, SE=0.
361, F=28.
468).
The model was applied to predict and elucidate the toxicity of nitroaromatics successfully.
Furthermore, a metabolic route of nitroaromatics in fathead minnow was proposed.
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