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- W2364815317 abstract "A molecular electronegativity-distance vector(MEDV),which has been developed according to classification of the types of non-hydrogen atoms,is used to describe the chemical structure of a series of fluorinated phenolic compounds.The MEDV descriptors are calculated through a relative electronegativity and a relative distance of the fluorinated phenolic compounds atoms.The QSAR model of 5 varieables of the fluorinated phenolic compounds is built up by multiple linear regression(MLR) and the correlation coefficients(R) of molecular modeling is 0.914.The predicted and observed toxicities of studied compounds have been proved to be in accord.Cross-validation of the models,which contain selected vectors,are performed by leave-one-out procedure(LOO) and the satisfied results with correlation coefficients(RCV) of 0.856;The results show that the models constructed can provide estimation stability and favorable predictive ability." @default.
- W2364815317 created "2016-06-24" @default.
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- W2364815317 date "2012-01-01" @default.
- W2364815317 modified "2023-09-22" @default.
- W2364815317 title "Structure-Toxicity Relationships of Fluorinated Phenolic Compounds" @default.
- W2364815317 hasPublicationYear "2012" @default.
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