Devillers J, Chezeau A, Thybaud E, Rahmani R
CTIS, Rillieux La Pape, France.
SAR QSAR Environ Res. 2002 Jul;13(5):555-66. doi: 10.1080/10629360290023377.
Autocorrelation descriptors encoding lipophilicity, molar refractivity, the H-bonding acceptor ability and H-bonding donor ability of the molecules were used to describe glycols, glycol ethers, and xylenes characterized by their adult and developmental toxicities to Hydra attenuata. A PLS regression analysis was employed to derive a QSAR model allowing to simulate both endpoints. Comparisons were made with classical regression analyses using the 1-octanol/water partition coefficient as molecular descriptor.
使用编码分子亲脂性、摩尔折射率、氢键受体能力和氢键供体能力的自相关描述符来描述对细螅具有成虫和发育毒性特征的二醇、二醇醚和二甲苯。采用偏最小二乘回归分析来推导一个允许模拟两个终点的定量构效关系（QSAR）模型。使用1-辛醇/水分配系数作为分子描述符，与经典回归分析进行了比较。
