Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach

International Journal of Molecular Sciences

Ying-Long Wang,²  Yang-Dong Hu¹  Lian-Ying Wu² 

[1] id="af1-ijms-07-00047">College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266003, People’s Republic of Chi

关键词: molecular connectivity index;    aqueous solubility;    QSPR;    chlorinated hydrocarbons;    property model;   

DOI  :  10.3390/i7020047

来源: mdpi

【 摘 要 】

Correlation for estimation of the aqueous solubility (logSw) of chlorinated hydrocarbons molecules is proposed. The MCI based quantitative structure-property relationship (QSPR) model proposed is predictive and requires only three connectivity indices in the calculation. The correlation equation obtained which is based on a training set of 50 chlorinated hydrocarbons has a correlation coefficient of 0.9670 and a standard error of 0.44 log₁₀ units. Application of the developed model to a testing set of 73 chlorinated hydrocarbons demonstrates that the new model is reliable with good predictive accuracy and simple formulation. Besides, the model does not require any experimental physicochemical properties in the calculation, so it is easy to apply, especially in cases where it is inconvenient or impossible to measure the physicochemical properties.

【 授权许可】

CC BY   
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