One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 111-41-1, Name is N-(2-Hydroxyethyl)ethylenediamine, formurla is C4H12N2O. In a document, author is Li, Miao, introducing its new discovery. Formula: C4H12N2O.
Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds
The distribution of organic compounds in stored lipids affects their migration, transformation, bioaccumulation, and toxicity in organisms. The storage lipid/water distribution coefficient (log K-lip/w) of organic chemicals, which quantitatively determines such distribution, has become a key parameter to assist their ecological security and health risk. Due to the impossibility to measure K-lip/w values for a huge amount of chemicals, it is necessary to develop predictive approaches. In this work, a quantitative structure-property relationship (QSPR) model for estimating log K-lip/w values of small organic compounds was constructed based on 305 experimental log K-lip/w values. Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize the intermolecular interactions that dominate log K-lip/w values. The hydrophobic and electrostatic interactions and molecular size have been found to play important roles in governing the distribution of chemicals between lipids and aqueous phases. The regression (R-2 = 0.959) and validation (Q(2) = 0.960) results indicate good fitting performance and robustness of the developed model. A comparison with the predictive performance of other commercial software further proves the higher accuracy and stronger predictive ability of the developed K-lip/w predictive model. Thus, it can be used to predict the K-lip/w values of cycloalkanes, long-chain alkanes, halides (with fluorine, chlorine, and bromine as substituents), esters (without phosphate groups), alcohols (without methoxy groups), and aromatic compounds.
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Reference:
Alcohol – Wikipedia,
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