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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
Abstract : 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
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https://hal-ineris.archives-ouvertes.fr/ineris-00962837
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Submitted on : Friday, March 21, 2014 - 1:59:10 PM
Last modification on : Friday, March 21, 2014 - 1:59:10 PM

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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, Taylor & Francis, 2002, 13 (7-8), pp.705-712. ⟨10.1080/1062936021000043445⟩. ⟨ineris-00962837⟩

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