QSAR modeling of the adult and developmental toxicity of glycols, glycol ethers and xylenes to Hydra attenuata

James Devillers (1) , Aurélie Chezeau (2) , Eric Thybaud (2) , Roger Rahmani (3)

1 Centre de Traitement de l'Informatique Scientifique
2 INERIS - Institut National de l'Environnement Industriel et des Risques
3 Laboratoire de Toxicologie Moléculaire et Cellulaire

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.

Keywords: GLYCOL ETHERS; XYLENES; HYDRA ATTENUATA; AUTOCORRELATION METHOD; PLS REGRESSION

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

James Devillers, Aurélie Chezeau, Eric Thybaud, Roger Rahmani. QSAR modeling of the adult and developmental toxicity of glycols, glycol ethers and xylenes to Hydra attenuata. SAR and QSAR in Environmental Research, 2002, 13 (5), pp.555-566. ⟨10.1080/10629360209923377⟩. ⟨ineris-00962832⟩