多环芳烃(PAHs)对虹鳟(Oncorhynchus mykiss)鱼腮细胞系细胞毒性的 Fisher 判别分析(英文)

The use of fisher's discriminant analysis in the development of classification models for the ability of PAHs to be directly cytotoxic to a cell line from the rainbow trout gill

采用量子化学PM3算法计算得到的多环芳烃(PAHs)的量子化学参数，应用逐步判别分析法分析PAHs的细胞毒性，建立了能成功预测PAHs细胞毒性的Fisher线性判别函数，函数预测结果的正确识别率达到100％。研究认为影响PAHs细胞毒性的主要因素是PAHs的分子量(Mw)、偶极矩(μ)、分子最高占据轨道能(EHDMO)、分子最低未占据轨道能(ELUMO)和(ELUMO-EHOMO)^2。

Based on some fundamental quantum chemical descriptors computed by PM3 hamiltonian.Fisher's linear discriminant func-tions in the development of classification models for the ability of polycyclic aromatic hydrocarbons(PAHs)to be directly cytotoxic to acell line from the rainbow trout gill was developed using stepwise discriminant method.The functions obtained can be used for initialprediction of other PAHs.The prediction accuracy for the observed values is 100%.The main factors affecting cytotoxicity of PAHs aremolecular weight(Mw),dipole moment(μ),energy of the highest occupied molecular orbital(E_(HOMO)),energy of the lowest unoccu-pied molecular orbital(E_(LUMO))and(E_(LUMO)-E_(HOMO))~2 of PAHs.