کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4421361 1308511 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Rapid toxicity prediction of organic chemicals to Chlorella vulgaris using quantitative structure–activity relationships methods
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
Rapid toxicity prediction of organic chemicals to Chlorella vulgaris using quantitative structure–activity relationships methods
چکیده انگلیسی

This paper presents the results of an optimization study on the toxicity of 91 aliphatic and aromatic compounds as well as a small subset of pesticides to algae Chlorella vulgaris, which was accomplished by using quantitative structure–activity relationships (QSAR). The linear (HM) and the nonlinear method radial basis function neural networks (RBFNN) were used to develop the QSAR models and both of them can give satisfactory prediction results. At the same time, by interpreting the descriptors, we can get some insight into structural features (molecular surface area, electrostatic repulsion, and hydrogen bonds) related to the toxic action. Finally, a detailed analysis on the model application domain defined the compounds, whose estimation can be accepted with confidence. The results of this study suggest that the proposed approaches could be successfully used as a general tool for the estimate of novel toxic compounds.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Ecotoxicology and Environmental Safety - Volume 72, Issue 3, March 2009, Pages 787–794
نویسندگان
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