NEW METHOD FOR CALCULATING DENSITIES OF NITROAROMATIC EXPLOSIVE COMPOUNDS AND PREDICTION OF THEIR BIOLOGICAL ACTIVITY

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RAHIMI RAHMATOLLAH; AKBARZADEH ALIREZA; SHAKERI SAMIRA; KESHAVARZ MOHAMMAD HOSSEIN; YOUSEFINEJAD SAEED

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Seminar Paper

Paper Information

Seminar: IRANIAN SEMINAR OF ORGANIC CHEMISTRY
Year:2014 | Issue:22

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Title

NEW METHOD FOR CALCULATING DENSITIES OF NITROAROMATIC EXPLOSIVE COMPOUNDS AND PREDICTION OF THEIR BIOLOGICAL ACTIVITY

Author(s)

RAHIMI RAHMATOLLAH | AKBARZADEH ALIREZA | SHAKERI SAMIRA | KESHAVARZ MOHAMMAD HOSSEIN | YOUSEFINEJAD SAEED

Keywords

QSAR

PASS

MLRA

NITROAROMATIC EXPLOSIVES

DENSITY

Abstract

USE NITROAROMATIC EXPLOSIVE COMPOUNDS PROPERTIES EXTENSIVELY IN SAFETY PROCEDURES, MAINTENANCE AND IMPROVEMENT OF THE FAMILY BETTER USE OF EXPLOSIVES, BECAUSE OF RELEVANCE TO THE STRUCTURE AND THE ABILITY TO OBTAIN EXPLOSIVES IN THE LABORATORY ARE VERY IMPORTANT [1, 2]. IN ORDER TO GET THE BEST MODELS CAUSING THE RELATIONSHIP BETWEEN STRUCTURE-PROPERTY OF EXPLOSIVES WAS AN EXTENSIVE STUDY ON THE MOLECULAR DESCRIPTORS TO DETERMINE THE IMPORTANT PROPERTIES OF EXPLOSIVES, SUCH AS DENSITY. IN THIS STUDY, A SET OF 42 NITROAROMATIC DERIVED FROM QSAR MODELS DEVELOPED USING MULTIPLE LINEAR REGRESSION ANALYSIS (MLRA) WAS STUDIED AND DENSITY OF "4-METHYL-1, 2-DINITROBENZENE" ASAN EXTERNAL SET WAS EVALUATED (D=1.444G/CM3).THE BIOLOGICAL ACTIVITIESOF MENTIONEDCOMPOUNDS WERE PREDICTED. ACCORDING TO THE METHOD USED, THE VALUES OF R2, F AND RMSE RESPECTIVELY; 0.941, 143.369 AND 0.004 PREDICTED AND WERE OBTAINED.

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APA: Copy

RAHIMI, RAHMATOLLAH, AKBARZADEH, ALIREZA, SHAKERI, SAMIRA, KESHAVARZ, MOHAMMAD HOSSEIN, & YOUSEFINEJAD, SAEED. (2014). NEW METHOD FOR CALCULATING DENSITIES OF NITROAROMATIC EXPLOSIVE COMPOUNDS AND PREDICTION OF THEIR BIOLOGICAL ACTIVITY. IRANIAN SEMINAR OF ORGANIC CHEMISTRY. SID. https://sid.ir/paper/910582/en

Vancouver: Copy

RAHIMI RAHMATOLLAH, AKBARZADEH ALIREZA, SHAKERI SAMIRA, KESHAVARZ MOHAMMAD HOSSEIN, YOUSEFINEJAD SAEED. NEW METHOD FOR CALCULATING DENSITIES OF NITROAROMATIC EXPLOSIVE COMPOUNDS AND PREDICTION OF THEIR BIOLOGICAL ACTIVITY. 2014. Available from: https://sid.ir/paper/910582/en

IEEE: Copy

RAHMATOLLAH RAHIMI, ALIREZA AKBARZADEH, SAMIRA SHAKERI, MOHAMMAD HOSSEIN KESHAVARZ, and SAEED YOUSEFINEJAD, “NEW METHOD FOR CALCULATING DENSITIES OF NITROAROMATIC EXPLOSIVE COMPOUNDS AND PREDICTION OF THEIR BIOLOGICAL ACTIVITY,” presented at the IRANIAN SEMINAR OF ORGANIC CHEMISTRY. 2014, [Online]. Available: https://sid.ir/paper/910582/en

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