Comput. Biol. Med. - Three dimensional quantitative structure-toxicity relationship modeling and prediction of acute toxicity for organic contaminants to algae.

Tópicos

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Resumo

Although numerous chemicals have been identified to have significant toxicological effect on aquatic organisms, there is still lack of a reliable, high-throughput approach to evaluate, screen and monitor the presence of organic contaminants in aquatic system. In the current study, we proposed a synthetic pipeline to automatically model and predict the acute toxicity of chemicals to algae. In the procedure, a new alignment-free three dimensional (3D) structure characterization method was described and, with this method, several 3D-quantitative structure-toxicity relationship (3D-QSTR) models were developed, from which two were found to exhibit strong internal fitting ability and high external predictive power. The best model was established by Gaussian process (GP), which was further employed to perform extrapolation on a random compound library consisting of 1014 virtually generated substituted benzenes. It was found that (i) substitution number can only exert slight influence on chemicals toxicity, but low-substituted benzenes seem to have higher toxicity than those of high-substituted entities, and (ii) benzenes substituted by nitro group and halogens exhibit high acute toxicity as compared to other substituents such as methyl and carboxyl groups. Subsequently, several promising candidates suggested by computational prediction were assayed by using a standard algal growth inhibition test. Consequently, four substituted benzenes, namely 2,3-dinitrophenol, 2-chloro-4-nitroaniline, 1,2,3-trinitrobenzene and 3-bromophenol, were determined to have high acute toxicity to Scenedesmus obliquus, with their EC50 values of 2.5?0.8, 10.5?2.1, 1.4?0.2 and 42.7?5.4?mol/L, respectively.

Resumo Limpo

although numer chemic identifi signific toxicolog effect aquat organ still lack reliabl highthroughput approach evalu screen monitor presenc organ contamin aquat system current studi propos synthet pipelin automat model predict acut toxic chemic alga procedur new alignmentfre three dimension d structur character method describ method sever dquantit structuretox relationship dqstr model develop two found exhibit strong intern fit abil high extern predict power best model establish gaussian process gp employ perform extrapol random compound librari consist virtual generat substitut benzen found substitut number can exert slight influenc chemic toxic lowsubstitut benzen seem higher toxic highsubstitut entiti ii benzen substitut nitro group halogen exhibit high acut toxic compar substitu methyl carboxyl group subsequ sever promis candid suggest comput predict assay use standard algal growth inhibit test consequ four substitut benzen name dinitrophenol chloronitroanilin trinitrobenzen bromophenol determin high acut toxic scenedesmus obliquus ec valu moll respect

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