Norm index-based QSPR model for describing the n-octanol/water partition coefficients of organics

Jia, Qingzhu; Shi, Qiyu; Yan, Fangyou; Wang, Qiang

Norm index-based QSPR model for describing the n-octanol/water partition coefficients of organics

2020

Jia, Qingzhu | Shi, Qiyu | Yan, Fangyou | Wang, Qiang

The n-octanol/water partition coefficient (logKₒw) is widely used in the environmental, agricultural and pharmaceutical fields for the risk evaluation and application of organic chemicals. In this work, grounded on atomic distribution matrices, a norm index-based QSPR model was built for organic chemicals with 18 kinds of diverse structures. The statistical results (R² = 0.9037, RMSE = 0.4515) showed that the QSPR model for describing the logKₒw of organics was fitted well. Various validation results showed that the model had good robustness, good predictability and wide applicability. These satisfactory results indicated that the model was applicable for the logKₒw description of organic chemicals and that norm descriptors were reliable and general for the description of organic structures. The model was relatively better at describing logKₒw for aromatics, alcohols, nitriles, esters, amides, halogenated compounds, acids and amine compounds. The intensity of spatial branching and the space charge distribution intensity descriptors could have a greater impact on the logKₒw value of a compound.

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