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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 R. 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
Abstract : 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
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https://hal-ineris.archives-ouvertes.fr/ineris-00962832
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Submitted on : Friday, March 21, 2014 - 1:59:07 PM
Last modification on : Tuesday, March 17, 2020 - 3:21:20 AM

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

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