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HUBUNGAN KUANTITATIF STRUKTUR DAN INDEKS BIAS DARI SENYAWA ORGANIK BERDASARKAN DESKRIPTOR MOLEKULAR

HUBUNGAN KUANTITATIF STRUKTUR DAN INDEKS BIAS DARI SENYAWA ORGANIK BERDASARKAN DESKRIPTOR MOLEKULAR,Iqmal Tahir

HUBUNGAN KUANTITATIF STRUKTUR DAN INDEKS BIAS DARI SENYAWA ORGANIK BERDASARKAN DESKRIPTOR MOLEKULAR  
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The Quantitative Structure-Property Relationships (QSPR) of organic compounds using fragmental descriptor has been studied. Fragmental description of every compound is explained in the form of atom and it's bonding types. The study was made in the form of refractive index, as linear function of all fragmental descriptor. The best equation model was determined by regression multilinear analysis. The alternative model of the best QSPR equation for refractive index properties showed that refractive index linearly correlated and is expressed by: nD 20 = 1,375 - 5.804x10-3.n(Cprim alf) + 1.904x10 -3 .n(Csek alf) - 4.697x10 -3 .n(Cter alf) - 1.061x10 -2 .n(Ckwar alf) + 2.209x10 -2 .n(Csek arm) + 1.675x10 -2 .n(O) + 4.708x10-2.n(Cl) + 9.762x10-3.n(C-C sikl) + 1.117x10 -2 .n(C2=C3) + 1.045x10-2.n(C3=C4) + 1.536x10 -2 .n(C4=C5) + 1.483x10 -2 .n(C1≡C2) + 2.316x10-2.n(C2≡C3) +2.402x10 -2 .n(C3≡C4) + 1.983x10 -2 .n(C4≡C5) + 2.453x10-2.n(C5≡C6) + 2.748x10 -2 .n(C6≡C7) - 2.075x10 -2 .n(C-O) - 3.606x10-2.n(C-F) - 3.847x10 -2 .n(C-Cl) + 4.057x10 -2 .n(C-Br) - 7.240x10-2.n(C=O) + 2.619x10 -2 .n(N- H) + 4.389x10-2.n(S-H) + 2.503x10-2.n(ortho) + 1.861x10 -2 .n(meta) - 2.271x10 -6 .n(HxBM) + 1.287x10-4.n(CprimxBM) with statistical parameters: n = 340, r2 = 0.956, SD = 1.020x10-2, Fcalc = 243.306
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