Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 5333-42-6, Name is 2-octyldodecan-1-ol, molecular formula is C20H42O, belongs to alcohols-buliding-blocks compound. In a document, author is Li, Miao, introduce the new discover, Product Details of 5333-42-6.
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.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 5333-42-6. Product Details of 5333-42-6.
Reference:
Alcohol – Wikipedia,
,Alcohols – Chemistry LibreTexts