کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4411547 1307598 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris
چکیده انگلیسی

The DFT-based descriptors were used to derive the quantitative structure–activity relationship (QSAR) models enabling the calculated quantum chemistry parameters to be correlated to the toxicity of quaternary ammonium compounds (QACs) on green alga Chlorella vulgaris  . DFT/B3LYP level of theory with the 6-31G(d) basis set was applied to calculate a set of quantum chemistry descriptors for 11 QACs. The partial least squares (PLS) analysis implemented in Simca-P was employed to obtain the QSAR models. The optimal PLS model with the cumulative cross-validated regression coefficient (Qcum2=0.893) and the correlation coefficient between observed values and fitted values (R = 0.975) explained 95.3% of the variance of the independent variables and 92.8% of the variance of the dependent variable. The results of this investigation show that alkyl chain lengths (CL), polarizability tense (αzz  ), the most positive net atomic charges on a hydrogen atom (qH+) and entropy (So) are the major descriptors in governing the log(1/EC50) values of the QACs.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 80, Issue 1, June 2010, Pages 46–52
نویسندگان
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