COMFA of the acute toxicity of phenylsulfonyl carboxylates toVibrio fischeri
- 1 June 2003
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 14 (3) , 183-190
- https://doi.org/10.1080/1062936031000101782
Abstract
From the Comparative Molecular Field Analysis (CoMFA) method, the paper describes a three-dimentional quantitative structure–activity relationship (3D-QSAR) model for the acute toxicity log EC50 (15min-EC50 in μmoll-l) of 56 phenylsulfonyl carboxylates on Vibrio fischeri. The achievement of a high leave-one-out (LOO) cross-validated correlation coefficient q2 of 0.790 with four optimum components indicates the significance of the correlation of the steric and electrostatic fields with the biological activities. The key features in the CoMFA contour maps are critical to trace the important properties and gain insight into the toxic mechanism of the tested phenylsulfonyl carboxylates.Keywords
This publication has 13 references indexed in Scilit:
- The Acute Toxicity of α-Branched Phenylsulfonyl Acetates in Photobacterium phosphoreum TestEcotoxicology and Environmental Safety, 2001
- Acute toxicity of alkyl (1‐phenylsulfonyl) cycloalkane‐carboxylates to photobacterium phosphoreum and quantitative structure‐activity relationship study based on the AM1 HamiltonianToxicological & Environmental Chemistry, 1996
- Applicability of CoMFA in Ecotoxicology: A Critical Study on ChlorophenolsEcotoxicology and Environmental Safety, 1995
- Statistical Validation of QSAR ResultsPublished by Wiley ,1995
- Binding of some dioxins and dibenzofurans to the Ah receptor. A QSAR model based on comparative molecular field analysis (CoMFA)Journal of Molecular Structure: THEOCHEM, 1993
- The Probability of Chance Correlation Using Partial Least Squares (PLS)Quantitative Structure-Activity Relationships, 1993
- Determining chemical toxicity to aquatic speciesEnvironmental Science & Technology, 1990
- ES&T Critical Review: Structure-activity relationships. Quantitative techniques for predicting the behavior of chemicals in the ecosystemEnvironmental Science & Technology, 1988
- Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS methodQuantitative Structure-Activity Relationships, 1984