STUDI TOKSISITAS BROMOFENOL BERDASARKAN HUBUNGAN KUANTITATIF STRUKTUR AKTIFITAS (HKSA) HALOGEN FENOL
Abstract: Study quantitative
analysis of the structure and activity relationship halogen phenol derivatives had been
performed by multilinear
regression analysis. Structural
parameters were obtained from
the structure geometry
optimization results using
semiempirical methods AM1
(Austin Model 1) and
PM3 (Parameterized Model
3) while the
toxic activity of
the experimental was acquired from
literature. Independent variables
were used in
Quantitative Structure Activity Relationship (QSAR)
are C1 atom
charge, O atom
charge, polarizability, log
P, dipole moment, ELUMO, EHOMO
and the dependent
variable in the
form -log IC50
experiments. QSAR equations were obtained from PM3 method are
better than AM1 method. The best QSAR equation is -log IC50predicted
= 29.556 +
20.023 (qC1) -
21.023 (qO) -
0.564 (α) + 3.559
(log P) -0.325
(μ) + 3.151 (EHOMO) - 10.074
(ELUMO) (n = 10; R2 = 0.975; SD =
0.71795899) Toxic activity values
of -log IC50,
2-bromophenol;
2.4-dibromophenol; 5-bromophenol; 2.3-dibromophenol; 3.5-dibromophenol; 2.4.5-tribromophenol; 2.3.4-tribromophenol; 2.6-dibromophenol; 2.3.4.5-tetrabromophenol; 2.3.5.6-tetrabromophenol are
0.439898; 2.295010; 2.380608; 2.92455;
3.697125; 4.009600; 4.511717;
4.915778; 5.402502;6.396181, respectively.
Penulis: Lucya Fitri, Emdeniz,
Imelda
Kode Jurnal: jpkimiadd140481
