3D-QSAR Research on Toxicity of Substituted Aniline and Phenol to Carp
Qian Li · Anhui nongye kexue · 2010
The 3-dimensional-quantitative structure-activity relationship(3D-QSAR) of substituted aniline and phenols was researched by using comparative molecular field assay(CoMFA),and then the reasonable and credible model with good prediction ability was established. The contributions of steric field and electrostatic field were 18.0% and 82.0% resp.,indicating that the electrostatic interaction of compounds was the main influencing factors of their biological toxicity.