کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4416530 1307787 2006 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Quantitative structure–activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
Quantitative structure–activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners
چکیده انگلیسی

Levels of Polybrominated diphenyl ether (PBDEs) are increasing in the environment due to their use as flame retardants. The similarities of structure to polychlorinated biphenyl (PCB) congeners suggest that they may share similar toxicological properties, such as hepatic enzyme induction. In this work, quantitative structure–activity relationship (QSAR) models were constructed based on 406 descriptors for the logarithm of toxicology index (aryl hydrocarbon receptor relative binding affinities, AhR, I) of 18 PBDE congeners. The method used for building model is the Heuristic method, which is included in comprehensive descriptors for structural and statistical analysis (CODESSA) software. The best regression model involved four descriptors, which were related to the conformational changes, atomic reactivity, molecular electrostatic field, and non-uniformity of mass distribution in a molecule of PBDEs, etc. The high square of the correlation coefficient R2(0.903) showed the model was satisfactory.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 64, Issue 4, July 2006, Pages 515–524
نویسندگان
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