Use of molecular connectivity indices to estimate soil sorption coefficients for organic chemicals
β Scribed by Donald A. Bahnick; William J. Doucette
- Book ID
- 119022409
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 676 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0045-6535
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## Abstract The soil/sediment adsorption partition coefficient normalized to organic carbon (__K__~oc~) is extensively used to assess the fate of organic chemicals in hazardous waste sites. Several attempts have been made to estimate the value of __K__~oc~ from chemical structure or its parameters.
A correlation for estimation of the aqueous solubility of organic compounds that is based on a training set of 120 chemicals is proposed. The new model proposed is predictive and requires only molecular connectivity indices in the calculations. The calculated results of the new model are comparable