PLS-QSAR of the adult and developmental toxicity of chemicals to Hydra attenuata

被引：19

作者：

Devillers, J

Chezeau, A

Thybaud, E

机构：

[1] CTIS, F-69140 Rillieux La Pape, France

[2] INERIS, F-60550 Verneuil En Halatte, France

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2002年 / 13卷 / 7-8期

关键词：

glycol ethers; organic chemicals; Hydra attenuata; autocorrelation method; QSAR; PLS regression;

D O I：

10.1080/1062936021000043445

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Autocorrelation descriptors encoding lipophilicity, molar refractivity, the H-bonding acceptor and donor ability of the molecules and also indicator variables were used to describe 30 organic chemicals characterized by their adult and developmental toxicities to Hydra attenuata. A PLS regression analysis was successfully employed to derive a QSAR model allowing the simulation of both endpoints. Comparisons were made with orthogonal regression analysis and different nonlinear regression analyses.

引用

页码：705 / 712

页数：8

共 31 条

[1] ASSESSMENT OF THE TOXIC AND POTENTIAL TERATOGENIC EFFECTS OF 4 GLYCOL ETHERS AND 2 DERIVATIVES USING THE HYDRA REGENERATION ASSAY AND RAT WHOLE-EMBRYO CULTURE [J].