@article {Sedykh:2007:1062-936X:693,
title = "Data analysis and alternative modelling of MITI-I aerobic biodegradation",
journal = "SAR and QSAR in Environmental Research",
parent_itemid = "infobike://tandf/gsar",
publishercode ="tandf",
year = "2007",
volume = "18",
number = "7-8",
publication date ="2007-12-01T00:00:00",
pages = "693-709",
itemtype = "ARTICLE",
issn = "1062-936X",
eissn = "1029-046X",
url = "https://www.ingentaconnect.com/content/tandf/gsar/2007/00000018/f0020007/art00007",
doi = "doi:10.1080/10629360701698878",
keyword = "Biodegradation, Group contribution, Breakdown, Mineralisation",
author = "Sedykh, A. and Klopman, G.",
abstract = "An alternate representation of the biodegradation of chemicals (biochemical oxygen demand (BOD) amount instead of BOD-based degradation percentage) allows the derivation of an improved QSAR model. The structural descriptors for this model are related to biodegradation mechanisms. A
linear group contribution model of 99 variables was derived from a training set of 1190 chemicals. The squared correlation coefficients for self-prediction and for 20%-off cross-validation were 0.83 and 0.69, respectively. Additional external validation with 62 reported in the literature chemicals
resulted in 91% overall correct classification, although ready biodegradable molecules were too few and predicted poorly (two out of five correct).",
}