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Scientific Investigations Report 2013–5030

National Water-Quality Assessment Program

Software for Analysis of Chemical Mixtures: Composition, Occurrence, Distribution, and Possible Toxicity

By Jonathon C. Scott, Kenneth A. Skach, and Patricia L. Toccalino

Thumbnail of and link to report PDF (637 kB)Abstract

The composition, occurrence, distribution, and possible toxicity of chemical mixtures in the environment are research concerns of the U.S. Geological Survey and others. The presence of specific chemical mixtures may serve as indicators of natural phenomena or human-caused events. Chemical mixtures may also have ecological, industrial, geochemical, or toxicological effects. Chemical-mixture occurrences vary by analyte composition and concentration. Four related computer programs have been developed by the National Water-Quality Assessment Program of the U.S. Geological Survey for research of chemical-mixture compositions, occurrences, distributions, and possible toxicities. The compositions and occurrences are identified for the user-supplied data, and therefore the resultant counts are constrained by the user’s choices for the selection of chemicals, reporting limits for the analytical methods, spatial coverage, and time span for the data supplied. The distribution of chemical mixtures may be spatial, temporal, and (or) related to some other variable, such as chemical usage. Possible toxicities optionally are estimated from user-supplied benchmark data.

The software for the analysis of chemical mixtures described in this report is designed to work with chemical-analysis data files retrieved from the U.S. Geological Survey National Water Information System but can also be used with appropriately formatted data from other sources. Installation and usage of the mixture software are documented. This mixture software was designed to function with minimal changes on a variety of computer-operating systems. To obtain the software described herein and other U.S. Geological Survey software, visit http://water.usgs.gov/software/.

First posted July 16, 2013

For additional information contact:
Director, Oklahoma Water Science Center
U.S. Geological Survey
202 NW 66th, Bldg 7
Oklahoma City, OK 73116
http://ok.water.usgs.gov/

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Suggested citation:

Scott, J.C., Skach, K.A., and Toccalino, P.L., 2013, Software for analysis of chemical mixtures—composition, occurrence, distribution, and possible toxicity: U.S. Geological Survey Scientific Investigations Report 2013–5030, 27 p., 2 apps., http://pubs.usgs.gov/sir/2013/5030/.



Contents

Abstract

Introduction

Purpose and Scope

Needs for Mixture Software

Mixture Software

Summary and Conclusions

References Cited

Appendixes

Accessibility FOIA Privacy Policies and Notices

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