Abstract：
:In this article, the modeling of inhibitory grown activity against Tetrahymena pyriformis is described. The 0-2D Dragon descriptors based on structural aspects to gain some knowledge of factors influencing aquatic toxicity are mainly used. Besides, it is done by some enlarged data of phenol derivatives described for the first time and composed of 358 chemicals. It overcomes the previous datasets with about one hundred compounds. Moreover, the results of the model evaluation by the parameters in the training, prediction and validation give adequate results comparable with those of the previous works. The more influential descriptors included in the model are: X3A, MWC02, MWC10 and piPC03 with positive contributions to the dependent variable; and MWC09, piPC02 and TPC with negative contributions. In a next step, a median-size database of nearly 8000 phenolic compounds extracted from ChEMBL was evaluated with the quantitative-structure toxicity relationship (QSTR) model developed providing some clues (SARs) for identification of ecotoxicological compounds. The outcome of this report is very useful to screen chemical databases for finding the compounds responsible of aquatic contamination in the biomarker used in the current work.
journal_name
Chemospherejournal_title
Chemosphereauthors
Dieguez-Santana K,Pham-The H,Villegas-Aguilar PJ,Le-Thi-Thu H,Castillo-Garit JA,Casañola-Martin GMdoi
10.1016/j.chemosphere.2016.09.041subject
Has Abstractpub_date
2016-12-01 00:00:00pages
434-441eissn
0045-6535issn
1879-1298pii
S0045-6535(16)31231-0journal_volume
165pub_type
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