Desain Senyawa Insektisida Turunan Organofosfat Berdasarkan Persamaan HKSA; Design of Insecticide Compounds of Organophosphate Derivatives Based on QSAR Model

YARI MUKTI WIBOWO, Mudasir

2011 | Disertasi | PROGRAM STUDI S2 ILMU KIMIA

Design of insecticide compounds of organophosphate derivatives based on QSAR(Quantitative Structure-Activity Relationship) model has been done. Organophosphate derivative compounds and their activities were obtained from the literature. Modeling the structure of organophosphate derivative compounds and calculation of their QSAR descriptors have been done by AM1 (Austin Model 1) method. The best QSAR model was obtained from the comparison of QSAR model that was obtained with electron descriptors and QSAR model that was obtained with electronic and molecular descriptors. The best QSAR model was : Log LD50 = 50,872 – 66,457 qC1 – 65,735 qC6 + 83,115 qO7 (n = 30, r = 0,876, adjusted r2 = 0,741, Fcal/Ftab = 9,636, PRESS = 2,414 x 10-6) Variation of substituent was done at C3 or C4. The best QSAR model was used to design new compounds of insecticide of organophosphate derivatives with better activity than insecticide compounds that have been synthesized. The insecticide compound with the best activity that has been synthesized had log LD50 = -5,20. New compound, 4-(diethoxy phosphoryloxy) benzene sulfonic acid, had log LD50 prediction = -7,293. The new compound was suggested to synthesis and test its activity in laboratory for further verification.

Kata Kunci : HKSA, insektisida organofosfat, AM1