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A new biodegradation prediction model specific to petroleum hydrocarbons
Author(s) -
Howard Philip,
Meylan William,
Aronson Dallas,
Stiteler William,
Tunkel Jay,
Comber Michael,
Parkerton Thomas F.
Publication year - 2005
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1897/04-453r.1
Subject(s) - biodegradation , petroleum , environmental science , environmental chemistry , biochemical engineering , chemistry , ecology , biology , engineering , organic chemistry
A new predictive model for determining quantitative primary biodegradation half‐lives of individual petroleum hydrocarbons has been developed. This model uses a fragment‐based approach similar to that of several other biodegradation models, such as those within the Biodegradation Probability Program (BIOWIN) estimation program. In the present study, a half‐life in days is estimated using multiple linear regression against counts of 31 distinct molecular fragments. The model was developed using a data set consisting of 175 compounds with environmentally relevant experimental data that was divided into training and validation sets. The original fragments from the Ministry of International Trade and Industry BIOWIN model were used initially as structural descriptors and additional fragments were then added to better describe the ring systems found in petroleum hydrocarbons and to adjust for nonlinearity within the experimental data. The training and validation sets had r 2 values of 0.91 and 0.81, respectively.