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

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 an...

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Bibliographic Details
Published in:SAR and QSAR in environmental research 2002, Vol.13 (7-8), p.705-712
Main Authors: Devillers, J., Chezeau, A., Thybaud, E.
Format: Article
Language:English
Subjects:
Age Factors
Animals
Autocorrelation Method
Ecotoxicology
Environmental Sciences
Forecasting
Glycol Ethers
Hydra - growth & development
Hydra Attenuata
Hydrogen Bonding
Life Sciences
Organic Chemicals
Organic Chemicals - toxicity
Pls Regression
Qsar
Regression Analysis
Structure-Activity Relationship
Toxicology
Water Pollutants, Chemical - toxicity
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Summary: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.
ISSN:1062-936X
1029-046X
DOI:10.1080/1062936021000043445