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Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach
College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266003, People’s Republic of China.
* Author to whom correspondence should be addressed.
Received: 24 November 2005; Accepted: 17 February 2006 / Published: 28 February 2006
Abstract: Correlation for estimation of the aqueous solubility (logSw) of chlorinatedhydrocarbons molecules is proposed. The MCI based quantitative structure-propertyrelationship (QSPR) model proposed is predictive and requires only three connectivityindices in the calculation. The correlation equation obtained which is based on a training setof 50 chlorinated hydrocarbons has a correlation coefficient of 0.9670 and a standard errorof 0.44 log10 units. Application of the developed model to a testing set of 73 chlorinatedhydrocarbons demonstrates that the new model is reliable with good predictive accuracy andsimple formulation. Besides, the model does not require any experimental physicochemicalproperties in the calculation, so it is easy to apply, especially in cases where it isinconvenient or impossible to measure the physicochemical properties.
Keywords: molecular connectivity index; aqueous solubility; QSPR; chlorinated hydrocarbons; property model
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MDPI and ACS Style
Wang, Y.-L.; Hu, Y.-D.; Wu, L.-Y.; An, W.-Z. Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach. Int. J. Mol. Sci. 2006, 7, 47-58.
Wang Y-L, Hu Y-D, Wu L-Y, An W-Z. Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach. International Journal of Molecular Sciences. 2006; 7(2):47-58.
Wang, Ying-Long; Hu, Yang-Dong; Wu, Lian-Ying; An, Wei-Zhong. 2006. "Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach." Int. J. Mol. Sci. 7, no. 2: 47-58.