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Title: Estimation of organic carbon normalized sorption coefficient (K{sub oc}) for soils using the fragment constant method

Abstract

A fragment constant model for prediction of K{sub oc} was developed and evaluated with a diverse database of 592 chemicals belonging to 17 classes. The range of experimental K{sub oc} covered 7.65 log-units. The 592 chemicals were randomly divided into a training set and a testing set for model development and validation. A general model was then established using the entire database having 74 fragment constants and 24 structural factors. Statistically, the regression model accounted for as much as 96.96% of the variation in the measured log K{sub oc}. The mean residual between the experimental and predicted K{sub oc} values was 0.366 log-units. In more than 74% of the chemicals studied the residual values were less than 0.5 log-units. The robustness of the regression model, with respect to either specific individual chemicals or particular compound classes, was evaluated through use of jackknife tests. The experimental results confirmed the ability of the fragment model to predict K{sub oc} for a wide variety of untested chemicals.

Authors:
; ; ; ;  [1]
  1. Peking Univ., Beijing (China). Dept. of Urban and Environmental Sciences
Publication Date:
OSTI Identifier:
687389
Resource Type:
Journal Article
Journal Name:
Environmental Science and Technology
Additional Journal Information:
Journal Volume: 33; Journal Issue: 16; Other Information: PBD: 15 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; SOILS; SORPTION; ENVIRONMENTAL TRANSPORT; MATHEMATICAL MODELS; FORECASTING; ORGANIC COMPOUNDS

Citation Formats

Tao, S., Piao, H., Dawson, R., Lu, X., and Hu, H. Estimation of organic carbon normalized sorption coefficient (K{sub oc}) for soils using the fragment constant method. United States: N. p., 1999. Web. doi:10.1021/es980833d.
Tao, S., Piao, H., Dawson, R., Lu, X., & Hu, H. Estimation of organic carbon normalized sorption coefficient (K{sub oc}) for soils using the fragment constant method. United States. doi:10.1021/es980833d.
Tao, S., Piao, H., Dawson, R., Lu, X., and Hu, H. Sun . "Estimation of organic carbon normalized sorption coefficient (K{sub oc}) for soils using the fragment constant method". United States. doi:10.1021/es980833d.
@article{osti_687389,
title = {Estimation of organic carbon normalized sorption coefficient (K{sub oc}) for soils using the fragment constant method},
author = {Tao, S. and Piao, H. and Dawson, R. and Lu, X. and Hu, H.},
abstractNote = {A fragment constant model for prediction of K{sub oc} was developed and evaluated with a diverse database of 592 chemicals belonging to 17 classes. The range of experimental K{sub oc} covered 7.65 log-units. The 592 chemicals were randomly divided into a training set and a testing set for model development and validation. A general model was then established using the entire database having 74 fragment constants and 24 structural factors. Statistically, the regression model accounted for as much as 96.96% of the variation in the measured log K{sub oc}. The mean residual between the experimental and predicted K{sub oc} values was 0.366 log-units. In more than 74% of the chemicals studied the residual values were less than 0.5 log-units. The robustness of the regression model, with respect to either specific individual chemicals or particular compound classes, was evaluated through use of jackknife tests. The experimental results confirmed the ability of the fragment model to predict K{sub oc} for a wide variety of untested chemicals.},
doi = {10.1021/es980833d},
journal = {Environmental Science and Technology},
number = 16,
volume = 33,
place = {United States},
year = {1999},
month = {8}
}