STUDI TOKSISITAS FLOROFENOL BERDASARKAN HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA) HALOGEN FENOL
Abstract: Analysis of
Quantitative Structure-Activity Relationship (QSAR) phenol derivatives has been
carried out based on multilinear regression analysis. The dependent variable in
the form -log IC50 (toxic activity) and the independent variables in the form
of the electronic structures (qC1, qO, EHOMO, ELUMO, polarizability, log P and
the dipole moment (μ)). Structural parameters calculation using AM1 and PM3
methods. QSAR equation that structural parameters were calculated using AM1
method is better than PM3 method. Best QSAR equation is:
-log IC50 pred = -69,690 + (-34,743) (qC1) + (-88,050) (qO) + 0,520 (Pol)
+ 0,105 (log P) + 0,098 (μ) + (-4,854)
(EHOMO) + (-0,511) (ELUMO) (n = 12; R2 = 0,989; SD = 0,897)
Florophenol toxic activity was calculated based on the best QSAR equation
with values in a row as follows:
5,6-diflorophenol; 2,4-diflorophenol; 3,4,5,6-tetraflorophenol; 2,3,4,5
tetraflorophenol; 3,4-diflorophenol; 2,4,5-triflorophenol;
3,4,5-triflorophenol; 2,3,5-triflorophenol; 2,5-diflorophenol are 0,967863;
0,585684; 0,559526; 0,088798; -0,215937; -0,252640; -0,415751; -0,527312;
-0,891544.
Penulis: Norra Andriani,
Emdeniz, dan Imelda
Kode Jurnal: jpkimiadd130227
