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A molecular topology approach to predicting pesticide pollution of groundwater

Environmental Science & Technology

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https://doi.org/10.1021/es001593g

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Abstract

Various models have proposed methods for the discrimination of polluting and nonpolluting compounds on the basis of simple parameters, typically adsorption and degradation constants. However, such attempts are prone to site variability and measurement error to the extent that compounds cannot be reliably classified nor the chemistry of pollution extrapolated from them. Using observations of pesticide occurrence in U.S. groundwater it is possible to show that polluting from nonpolluting compounds can be distinguished purely on the basis of molecular topology. Topological parameters can be derived without measurement error or site-specific variability. A logistic regression model has been developed which explains 97% of the variation in the data, with 86% of the variation being explained by the rule that a compound will be found in groundwater if 6 < 0.55. Where 6χp is the sixth-order molecular path connectivity. One group of compounds cannot be classified by this rule and prediction requires reference to higher order connectivity parameters. The use of molecular approaches for understanding pollution at the molecular level and their application to agrochemical development and risk assessment is discussed.

Additional publication details

Publication type:
Article
Publication Subtype:
Journal Article
Title:
A molecular topology approach to predicting pesticide pollution of groundwater
Series title:
Environmental Science & Technology
DOI:
10.1021/es001593g
Volume:
35
Issue:
11
Year Published:
2001
Language:
English
Publisher:
American Chemical Society
Contributing office(s):
Toxic Substances Hydrology Program
Description:
6 p.
First page:
2282
Last page:
2287