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Prediction of partition coefficient based on atom-type electrotopological state indices

✍ Scribed by Jarmo J. Huuskonen; Alessandro E. P. Villa; Igor V. Tetko

Book ID
109389152
Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
47 KB
Volume
88
Category
Article
ISSN
0022-3549

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πŸ“œ SIMILAR VOLUMES

Prediction of soil sorption coefficient
Prediction of soil sorption coefficient of organic pesticides from the atom-type electrotopological state indices
✍ Jarmo Huuskonen πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 71 KB

## Abstract A group contribution approach based on atom‐type electrotopological state indices for predicting the soil sorption coefficient (log __K__~OC~) of a diverse set of 201 organic pesticides is presented. Using a training set of 143 compounds, for which the log __K__~OC~ values were in the r

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## Abstract Based on the atom‐typee ectrotopological state (E‐state) indices, a quantitative structure–property relationship model for the prediction of aqueous solubility for a diverse set of 745 organic compounds is presented. The multiple linear regression analysis was used to build the models.