QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds

QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds

The terms bioaccumulation and bioconcentration refer to the uptake and build-up of chemicals that can occur in living organisms. Experimental measurement of bioconcentration is time-consuming and expensive, and is not feasible for a large number of chemicals of potential regulatory concern. A highly effective tool depending on a quantitative structure-property relationship (QSPR) can be utilize...

QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors

The characteristic root index (CRI) was modeled together with four semiempirical molecular descriptors, namely-energies of the highest occupied and the lowest unoccupied molecular orbital (E(HOMO) and E(LUMO)), heat of formation (DeltaH(f)), and dipole moment (micro)-to predict the fish bioconcentration factor (BCF) of 122 nonionic organic compounds. The best fit equation found by "forward mult...

Estimation of bioconcentration factors of nonionic organic compounds in fish by molecular connectivity indices and polarity correction factors.

A bioconcentration factor (BCF) estimation model for a wide range of nonionic organic compounds was developed on the basis of molecular connectivity indices and polarity correction factors. The nonlinear topological modeling using polarity correction factors resulted in the best BCF estimation quality for all of the 239 compounds studied, with a mean absolute estimation error of 0.478 log units...

Qspr Modeling of Complexation and Distribution of Organic Compounds

synthesis of 3-aryl-2h-benzo[b]-1,4-oxazines in [omim]bf4 and reduction of organic compounds in methylimidazolium formate

در این پروژه ترکیبات 3-آریل-2h-بنزو[b]-4،1-اکسازین ها از مواد اولیه تجاری مشتقات دو آمینو فنول و ?-هالو کتون های آروماتیک در مایع یونی 1-اکتیل-3-متیل ایمیدازولیوم تترا فلورو بورات([omim]bf4) سنتز شده است. این واکنش توسط باز پتاسیم کربنات محلول از طریق o-آلکیلاسیون و سپس یک واکنش آمیداسیون درون مولکولی خود بخود در مدت زمان کوتاه انجام می شود. ترکیبات 4،1-بنزوکسازین به این روش با بهره خوب تا آلی ...