QSTR modeling for predicting aquatic toxicity of pharmacological active compounds in multiple test species for regulatory purpose

Chemosphere ◽  
2015 ◽  
Vol 120 ◽  
pp. 680-689 ◽  
Author(s):  
Kunwar P. Singh ◽  
Shikha Gupta ◽  
Nikita Basant
RSC Advances ◽  
2015 ◽  
Vol 5 (87) ◽  
pp. 71153-71163 ◽  
Author(s):  
Shikha Gupta ◽  
Nikita Basant ◽  
Kunwar P. Singh

A flow diagram showing QSTR modeling strategy for aquatic toxicity prediction of benzene derivatives in multiple test species.


2016 ◽  
Vol 5 (1) ◽  
pp. 340-353 ◽  
Author(s):  
Nikita Basant ◽  
Shikha Gupta ◽  
Kunwar P. Singh

The figures show performance of the ensemble learning based global QSTR models in predicting the toxicities of pesticides in multiple test species.


2001 ◽  
Vol 2001 (2) ◽  
pp. 935-940 ◽  
Author(s):  
William R. Gala ◽  
Gary A. Rausina ◽  
Michael J. Ammann ◽  
Paul Krause

ABSTRACT Aquatic toxicity information is critical to provide scientifically defensible estimates of ecological impact and natural resource injury to aquatic organisms resulting from a petroleum spill. For most crude oils, the availability of aquatic toxicity information is a significant data gap. As part of Chevron's oil-specific properties summary sheet project, a series of marine fish (silversides, top smelt) and invertebrate (mysid shrimp) acute toxicity tests on five crude oils with extensive chemical analysis (e.g., VPH C6–C9, CROSERF VOCs, EPH C10–C32, PAHs) of exposure concentrations have been performed. Acute toxicity studies were conducted under standard test guidelines. ASTM D 6081 procedures were used to prepare individual water extracts, also called water-accommodated fractions (WAFs), of each test concentration to which the test organisms were exposed. WAF preparation and testing was done in tightly closed containers with minimal headspace to reduce volatilization and maintain stable exposure levels of dissolved hydrocarbons as much as possible. Also, WAFs were replenished daily with fresh test solution. Since toxicity results are expressed as the mean exposure concentration of a particular subset of the petroleum compounds in the WAF that resulted in 50% lethality in the test species, the LC50 values in μg/L will vary depending on which subset is used to describe the effect of the oil on the aquatic organisms. Additionally, since the aquatic organisms are exposed to a mixture of hydrocarbons in the WAF, LC50 values expressed as one subset's concentration are not independent of the presence of other petroleum constituent types. The results indicate that generally invertebrates (i.e., mysid) are more sensitive than fish. LC50s expressed as total polycyclic hydrocarbons (PAHs) showed the least variability—96-hour LC50s for total PAHs ranged from 19–36 μg/L and 30–128 μg/L for mysid and fish, respectively.


Author(s):  
MG Barron ◽  
AC Bejarano ◽  
RN Conmy ◽  
D Sundaravadivelu ◽  
P Meyer ◽  
...  

The majority of aquatic toxicity data for petroleum products has been limited to a few intensively studied crude oils and Corexit chemical dispersants, and toxicity testing in two standard estuarine test species: mysids (Americamysis bahia) and inland silversides (Menidia beryllina). This study compared the toxicity of three chemical dispersants (Corexit EC9500A®, Finasol®OSR 52, Accell Clean®DWD), two less studied agents (CytoSol® surface washing agent; Gelco200® solidifier), and three crude oils differing in hydrocarbon composition (Dorado, Endicott, Alaska North Slope). Consistent with listings on the U.S. National Contingency Plan Product Schedule, general rank order toxicity was greatest for dispersants and lowest for the solidifier. The results indicate that freshwater species can have similar sensitivity as the conventionally tested mysids and silversides, and that the sea urchin (Arbacia punctulata) appears to be a reasonable addition to increase taxa diversity in standardized oil agent testing.


2008 ◽  
Vol 3 (1) ◽  
pp. 94-104
Author(s):  
N. N. Gorinchoy ◽  
I. Ya. Ogurtsov ◽  
A. Tihonovschi ◽  
I. Balan ◽  
I. B. Bersuker ◽  
...  

The electron-conformational (EC) method is employed to reveal the toxicophore and to predict aquatic toxicity quantitatively using as a training set a series of 51 compounds that have aquatic toxicity to fish. By performing conformational analysis (optimization of geometries of the low-energy conformers by the PM3 method) and electronic structure calculations (by ab initio method corrected within the SM54/PM3 solvatation model), the Electron-Conformational Matrix of Congruity (ECMC) was constructed for each conformation of these compounds. The toxicophore defined as the EC sub-matrix of activity (ECSA), a sub-matrix with matrix elements common to all the active compounds under consideration within minimal tolerances, is determined by an iterative procedure of comparison of their ECMC’s, gradually minimizing the tolerances. Starting with only the four most toxic compounds, their ECSA (toxicophore) was found to consists of a 4x4 matrix (four sites with certain electronic and topologic characteristics) which was shown to be present in 17 most active compounds. A structure-toxicity correlation between three toxicophore parameters and the activities of these 17 compounds with R2=0.94 was found. It is shown that the same toxicophore with larger tolerances satisfies the compounds with les activity, thus explicitly demonstrating how the activity is controlled by the tolerances quantitatively and which atoms (sites) are most flexible in this respect. This allows for getting slightly different toxicophores for different levels of activity. For some active compounds that have no toxicophore a bimolecular mechanism of activity is suggested. Distinguished from other QSAR methods, no arbitrary descriptors and no statistics are involved in this EC structure-activity investigation.


RSC Advances ◽  
2014 ◽  
Vol 4 (110) ◽  
pp. 64443-64456 ◽  
Author(s):  
Kunwar P. Singh ◽  
Shikha Gupta ◽  
Nikita Basant

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