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

James Devillers (1) , Aurélie Chezeau (2) , Eric Thybaud (2)

1 Centre de Traitement de l'Informatique Scientifique
2 INERIS - Institut National de l'Environnement Industriel et des Risques

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.

Keywords: GLYCOL ETHERS; ORGANIC CHEMICALS; HYDRA ATTENUATA; AUTOCORRELATION METHOD; QSAR; PLS REGRESSIO

Domains: Life Sciences [q-bio]; Toxicology; Ecotoxicology; Environmental Sciences

James Devillers, Aurélie Chezeau, Eric Thybaud. PLS-QSAR of the adult and developmental toxicity of chemicals to Hydra attenuata. SAR and QSAR in Environmental Research, 2002, 13 (7-8), pp.705-712. ⟨10.1080/1062936021000043445⟩. ⟨ineris-00962837⟩