QSTR

Devillers J. Prediction of mammalian toxicity of organophosphorns pesticides from QSTR modeling. SAR QSAR Environ Res 2004 15 501-10. 

Besides the applications of the electrophilicity index mentioned in the review article [40], following recent applications and developments have been observed, including relationship between basicity and nucleophilicity [64], 3D-quantitative structure activity analysis [65], Quantitative Structure-Toxicity Relationship (QSTR) [66], redox potential [67,68], Woodward-Hoffmann rules [69], Michael-type reactions [70], Sn2 reactions [71], multiphilic descriptions [72], etc. Molecular systems include silylenes [73], heterocyclohexanones [74], pyrido-di-indoles [65], bipyridine [75], aromatic and heterocyclic sulfonamides [76], substituted nitrenes and phosphi-nidenes [77], first-row transition metal ions [67], triruthenium ring core structures [78], benzhydryl derivatives [79], multivalent superatoms [80], nitrobenzodifuroxan [70], dialkylpyridinium ions [81], dioxins [82], arsenosugars and thioarsenicals [83], dynamic properties of clusters and nanostructures [84], porphyrin compounds [85-87], and so on. 

TOPKAT Quantitative structure toxicity relationship (QSTR) models for assessing various measures of toxicity... 

This package from SimulationsPlus allows prediction of many of the same toxicity endpoints available in TOPKAT but employs different modeling methodology. In addition, QSTRs for estrogen receptor modulation, maximum recommended therapeutic dose, carcinogenic potency, and cardiotoxicity (hERG-encoded K+ channel affinity) are available in ADMET Predictor (,http //www.simulationsplus.com/index.html). 

Panaye A, Fan BT, Doucet JP, Yao XJ, Zhang RS, et al. Quantitative structure-toxicity relationships (QSTRs) A comparative study of various nonlinear methods. General regression neural network, radial basis function neural network and support vector machine in predicting toxicity of nitro- and cyano- aromatics to Tetrahymena pyriformis. SAR QSAR Environ Res 2006 17 75-91. 

Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles. J Mol Model 2006 12(3) 306-16. 

A plate which allows radiation to pass through with a hemispherical total absorptivity a = 0.36, is irradiated equally from both sides, whilst air with = 30 °C flows over both surfaces. They assume a temperature = 75 °C at steady-state. The heat transfer coefficient between the plate and the air is a = 35W/m2K. Using a radiation detector it is ascertained that the plate releases a heat flux qstr = 4800 W/m2 from both sides. Calculate the irradiance E and the hemispherical total emissivity of the plate. 

Costescu, A. and Diudea, M.V. (2006) QSTR study on aquatic toxicity against Poecilia reticulata and Tetrahymena pyriformis using topological indices. Internet Electron.]. Mol. Des., 5, 116-134. 

Roy, K and Ghosh, G. (2004a) QSTR with extended topochemical atom indices. 2. Eish toxicity of substituted benzenes. J. Chem. Inf. Comput. Sci., 44, 559-567. 

Roy, K. and Sanyal, 1. (2006) QSTR with extended topochemical atom indices. 7. QSAR of substituted benzenes to Saccharomyces cerevisiae. QSAR Comb. Sci., 25, 359-371. 

---