Quantitative Structure Activity Relationship Study Of The Solublity Of The Organic Compounds

A large number of organic used lead to serious water pollution of the environment.In order to realize the transformation of organic matter quantitatively in the environment migration,the solubility of organic matter in water is the key parameter.Thousands of organic compounds were synthesized by laboratory each every year.However it is expensive and time-consuming to measure every organic compound.Therefore it is urgent to develop a quantitative structure-activity relationship model to predict aqueous solubility of new synthesized compounds.The norm indexes descriptors were proposed by extended Euclidean spatial distance matrix in this work.The quantitative structure-activity relationship model was developed for predicting the solubility of organic compounds by multiple linear regression.The validation procedure were performed to evaluate the accuracy and stability of models by leave-one-out cross-validation,Y randomization and the application domain.Firstly,three models were developed for predicting aqueous solubility of phenol homologues,polychlorinated biphenyl congeners and carboxylic acid congeners.The data set were 36,61 and 103,respectively.The correlation coefficient of three models ranged form 0.9381-0.9571.The leave-one-out validation was performed,with the correlation coefficient of 0.8106-0.9493.And Y-randomization test and the application domain were executed.Good statistical data were demonstrated that three models were accurate and stable.Subsequently,a large data set was formed by the above data set.The quantitative structure-activity relationship models were developed for predicting aqueous solubility of a large data set.The correlation coefficient was 0.9595.The leave-one-out validation was also performed with high correlation coefficient of 0.9546.And in addition,Y randomization and the application domain were used in this model.The results were satisfactory.In conclusion,the norm of the descriptor based on organic molecular graph theory has good descriptive about the structure of organic compounds,can fundamentally present molecular structure characteristics and the characteristics of atoms.According to the norm indexes model can achieve the goal of the quantitative analysis of the molecular structure of organic compounds.At the same time,this series of norm descriptors have further popularization and application in organic predict the potential of other physical parameters.