title: A new biodegradation prediction model specific to petroleum hydrocarbons.
abstract: 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 r2 values of 0.91 and 0.81, respectively.
authors.affiliation: Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, North Syracuse, New York 13212, USA. howardp@syrres.com
authors.forename: Philip
authors.initials: P
authors.lastname: Howard
authors.forename: William
authors.initials: W
authors.lastname: Meylan
authors.forename: Dallas
authors.initials: D
authors.lastname: Aronson
authors.forename: William
authors.initials: W
authors.lastname: Stiteler
authors.forename: Jay
authors.initials: J
authors.lastname: Tunkel
authors.forename: Michael
authors.initials: M
authors.lastname: Comber
authors.forename: Thomas F
authors.initials: TF
authors.lastname: Parkerton
mesh_terms: D001673:Biodegradation, Environmental; D006207:Half-Life; D006838:Hydrocarbons / Q000737:chemistry*; D008956:Models, Chemical; D010578:Petroleum / Q000032:analysis*; D013329:Structure-Activity Relationship
chemical_list: D006838:Hydrocarbons; D010578:Petroleum