A QSAR model for predicting mutagenicity of nitronaphthalenes and methylnitronaphthalenes.
A quantitative structure-activity relationship model for prediction of mutagenicity of nitronaphthalenes and methylnitronaphthalenes was developed using some fundamental quantum chemical descriptors. The cumulative cross-validated regression coefficient value for the optimal quantitative structure-activity relationship model is 0.711, showing a good predictive capability for mutagenicity of nitronaphthalenes and methylnitronaphthalenes. Results from this study indicate that mutagenicity of nitronaphthalenes and methylnitronaphthalenes increases with increasing frontier molecular orbital energy value, i.e., the sum of the energy of the highest occupied molecular orbital and the energy of the lowest unoccupied molecular orbital, or decreasing the energy of the second highest occupied molecular orbital, final heat of formation, and core-core repulsion energy values.
Zhang
Zheyun
Z
State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, People's Republic of China.
Niu
Junfeng
J
Zhi
Xin
X
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005544:Forecasting; D016014:Linear Models; D015233:Models, Statistical; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity*; D009281:Naphthalenes / Q000737:chemistry* / Q000633:toxicity*; D017711:Nonlinear Dynamics; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012475:Salmonella / Q000187:drug effects / Q000235:genetics
D009153:Mutagens; D009281:Naphthalenes