Improved method estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient

Journal Article · Thu Apr 01 04:00:00 EST 1999 · Environmental Toxicology and Chemistry

DOI:https://doi.org/10.1002/etc.5620180412· OSTI ID:361909

Meylan, W M; Howard, P H; Aronson, D; Printup, H; Gouchie, S ^[1]; Boethling, R S ^[2]

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1. Syracuse Research Corp., North Syracuse, NY (United States). Environmental Science Center
2. Environmental Protection Agency, Washington, DC (United States). Office of Pollution Prevention and Toxics

A compound`s bioconcentration factor (BDF) is the most commonly used indicator of its tendency to accumulate in aquatic organisms from the surrounding medium. Because it is expensive to measure, the BCF is generally estimated from the octanol/water partition coefficient (K{sub ow}), but currently used regression equations were developed from small data sets that do not adequately represent the wide range of chemical substances now subject to review. To develop and improved method, the authors collected BCF data in a file that contained information on measured BCFs and other key experimental details for 694 chemicals. Log BCF was then regressed against log K{sub ow} and chemicals with significant deviations from the line of best fit were analyzed by chemical structure. The resulting algorithm classifies a substance as either nonionic or ionic, the latter group including carboxylic acids, sulfonic acids and their salts, and quaternary N compounds. Log BCF for nonionics is estimated from log K{sub ow} and a series of correction factors if applicable; different equations apply for log K{sub ow} 1.0 to 7.0 and >7.0. For ionics, chemicals are categorized by log K{sub ow} and a log BCF in the range 0.5 to 1.75 is assigned. Organometallics, nonionics with long alkyl chains, and aromatic azo compounds receive special treatment. The correlation coefficient and mean error for log BCF indicate that the new method is a significantly better fit to existing data than other methods.

• OSTI ID: 361909
• Journal Information: Environmental Toxicology and Chemistry, Journal Name: Environmental Toxicology and Chemistry Journal Issue: 4 Vol. 18; ISSN 0730-7268; ISSN ETOCDK
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
56 BIOLOGY AND MEDICINE
APPLIED STUDIES
ALGORITHMS
BIOLOGICAL ACCUMULATION
BIOLOGICAL INDICATORS
ORGANOMETALLIC COMPOUNDS
REGRESSION ANALYSIS
WATER POLLUTION