STUDI TOKSISITAS FLOROANILIN BERDASARKAN HUBUNGAN KUANTITATIF STRUKTUR AKTIFITAS (HKSA) BEBERAPA AMINA AROMATIS
Abstract: A study on
quantitative analysis of structure and activity relationship of aniline
derivatives had been performed by multilinear regression analysis. Structural
parameters were obtained from optimization geometry structure by using
semiempiris Austin Model 1 (AM1) and Parametered Model 3 (PM3) methods while
the toxic activity of the experimental was acquired from literature. The
dependent variable is toxic activity (-log IC50) and the independent variables
are polarizability (α), log P, dipole moment (μ), ELUMO and EHOMO. Best QSAR
equations based on multilinear regression analysis was obtained from the PM3
method is as follows:
-log IC50 pred = -6.589 + 0.225 (α) - 1.201 (log P) + 0.120 (μ) - 0,709
(EHOMO) + 1.665 (ELUMO)
With regression parameters: n =
11, R2 = 0,93, SD = 0,42
Flouroaniline toxic activity (-log IC50)
at 2-floroaniline,
4-floroaniline, 3-floroaniline, 2,5-difloroaniline, 2,4-difloroaniline,
3,4-difloroaniline, 2,4,6-trifloroaniline, 2,3-difloroaniline,
3,4,5-trifloroaniline are 3.85; 3.86; 3.97; 4.10; 4.13; 4.33; 4.34; 4.35; 4.78,
respectively.
Penulis: Ridhatul Husna,
Emdeniz, dan Imelda
Kode Jurnal: jpkimiadd130198
