TETRATOX primary publications
http://hdl.handle.net/10967/7
Complete collection of TETRATOX primary publications for the time period 1980-20112026-04-27T21:23:24ZSchultz, T.W.; Sinks, G.D.; Hunter, R.S. Structure-Toxicity Relationships For Alkanones and Alkenones. SAR QSAR Environ. Res. 1995, 3, 1, 27–36.
http://hdl.handle.net/10967/92
The relative toxicity (log IGC-1(50)) of 54 selected alkanones, both aliphatic and aromatic, as well as, alkenones and alkynones was evaluated in the static Tetrahymena pyriformis population growth assay. Excess toxicity, an indicator of bioreactivity, was associated only with the alpha-beta unsaturated alkenones and alkynones. Moreover, the alkynones were found to be more toxic than corresponding alkenones. A high quality 1-octanol/water partition coefficient (log Kow) dependent structure-toxicity relationship, log IGC-1(50) = 0.86 (log Kow) - 2.27; r2 = 0.955, was developed for alkanones. This QSAR represented the nonpolar narcosis mechanism of toxic action. Toxicity of alkenones was predicted by the highest-occupied-molecular-orbital energy (HOMO), log IGC-1(50) = -3.474 (HOMO) -35.357; r2 = 0.897, and the difference between HOMO and the lowest-unoccupied-molecular-orbital energy (LUMO), log IGC-1(50) = -3.559 (HOMO-LUMO gap) - 36.106; r2 = 0.903. The alpha-beta unsaturated ketones are considered soft electrophiles. Moreover, the toxicity of the aliphatic alkanones and alkenones was predicted by log Kow and LUMO, log IGC-1(50) = 0.69 (log Kow) - 2.55 (LUMO) + 0.05; r2 = 0.852.
2012-05-27T16:39:53ZJaworska, J.S.; Hunter, R.S.; Gobble, J.R.; Schultz, T.W. Structure-Activity Relationships for Diesters: Aquatic Toxicity to Tetrahymena. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.
http://hdl.handle.net/10967/91
The modeling of aquatic toxic potency of 35 diesters tested using the static Tetrahymena pyriformis population growth inhibition assay has been investigated. Toxicity was correlated with a number of structural patterns. including the bond type at the carbon atom adjacent to the carbonyl group. The less toxic saturated and non-α,β-unsaturated diesters are believed to act by way of a narcotic-type mechanism. A hydrophobicity, log 1-octanol/water partition coefficient (log Kow) dependent structure-activity relationship. different from the relationship for baseline toxicity, was developed (log IGC50(-1) = 0.61 (log Kow) -1.25; n = 20, r2 = 0.892, s = 0.310, F = 148, Pr > F = 0.0001) for the saturated and non-α,β-unsaturated diesters. While the specific molecular mechanism is not always clear, the more toxic (α,β-unsaturated diesters are believed to act as soft electrophiles. An average acceptor superdelocalizability (S(n)(av)) dependent structure-activity relationship was developed (log IGC50(-1) = 98.72 (S(n)(av)) -23.79; n = 15, r2 = 0.861, s = 0.462, F = 80, Pr > F = 0.0001) for the (α,β-unsaturated diesters. Efforts to model the toxic potency of all tested diesters using log Kow and S(n)(av) as descriptors failed.
2012-05-27T16:39:03ZSchultz, T.W.; Lin, D.T.; Wilke, T.S.; Arnold, L.M. Quantitative structure-activity relationships for the Tetrahymena pyriformis population growth endpoint: a mechanism of action approach. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W.; Devillers, J., Eds.; Joint Research Centre; 1990.
http://hdl.handle.net/10967/90
2012-05-27T16:37:15ZSchultz, T.W. Aquatic toxicology of nitrogen heterocyclic molecules: Quantitative structure-activity relationships. In Aquatic Toxicology; Nriagu, J.O., Ed.; John Wiley & Sons; 1983.
http://hdl.handle.net/10967/89
2012-05-23T16:16:00Z