Prediction of Water Solubility and Toxicity of Substituted Indoles to Photobacterium phosphoreum Using Molecular Connectivity Indices and Quantum Chemical Parameters

1998 ◽  
Vol 61 (5) ◽  
pp. 591-599 ◽  
Author(s):  
J. Dai ◽  
B. Sun ◽  
A. Zhang ◽  
K. Lin ◽  
L. Wang
Keyword(s):  
Quantum Chemical ◽  
Water Solubility ◽  
Photobacterium Phosphoreum ◽  
Molecular Connectivity ◽  
Chemical Parameters ◽  
Molecular Connectivity Indices ◽  
Quantum Chemical Parameters ◽  
Connectivity Indices

Applicability of molecular connectivity indices to model toxicity of phenylthiocarboxylates on Photobacterium phosphoreum

Chemosphere ◽  
1996 ◽  
Vol 32 (12) ◽  
pp. 2505-2509 ◽  
Author(s):  
Liu Feng ◽  
Wen-hua Zhang ◽  
Lian-Zheng Wang ◽  
Li-ping Wei ◽  
Zheng Zhang
Keyword(s):  
Photobacterium Phosphoreum ◽  
Molecular Connectivity ◽  
Molecular Connectivity Indices ◽  
Connectivity Indices

Inhibition of Hill Reaction by 2-Azido-s-triazine Derivatives: QSAR Study with Molecular Connectivity Indices

1989 ◽  
Vol 44 (3-4) ◽  
pp. 255-261 ◽  
Author(s):  
Milan Š Šoškić ◽  
Aleksandar Sabljić
Keyword(s):  
Structural Features ◽  
Second Order ◽  
Fine Tuning ◽  
Superior Performance ◽  
Hill Reaction ◽  
Retention Data ◽  
Molecular Connectivity ◽  
Inhibitory Potency ◽  
Molecular Connectivity Indices ◽  
Connectivity Indices

Abstract 2-A zido-s-T riazines, Connectivity Indices. Inhibition of Hill Reaction. Photosystem II, OSAR Modelling This study was undertaken to find a simple and accurate structural parameters for the quantita­tive description of inhibitory potency of 2-azido-s-triazines in Hill reaction and to gain more information about the mechanism of inhibition on molecular level. A very good correlation (r = 0.946) was obtained between the pl50 values (the negative logarithm of the molar concentra­tion that causes 50% inhibition) and the valence zero-order and the difference between the second-order and the valence second-order molecular connectivity indices. This model, when com pared with the empirical models based on the 1-octano/water partition coefficients and the chromatographic retention data, shows superior performance in accuracy and range of applicabili­ty. In addition, the direct correspondence between molecular structure and above connectivity indices makes it possible to locate structural features responsible for the inhibitory potency of 2-azido-s-triazines in Hill reaction. From our OSAR analysis, the interaction between the chloro­plast receptor site and 2-azido-s-triazines, which causes inhibition of Hill reaction, is primarily influenced by the size of alkylamino substituents and it accounts for the most variation in the pl50 data. The structural features of secondary importance that control the magnitude of pl50’s are the polarity of alkylamino chains and the degree of branching on alpha carbon atom of R:alkylamino substituent. Com pared with the main factor, the size of alkylamino substituents, they can be viewed as a fine tuning elements for the inhibitory potency of 2-azido-s-triazines.

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