Laboratory of Mathematical Chemistry, Bourgas, Bulgaria.
SAR QSAR Environ Res. 2011 Oct;22(7-8):719-55. doi: 10.1080/1062936X.2011.623322. Epub 2011 Oct 14.
The unprecedented pollution of the environment by xenobiotic compounds has provoked the need to understand the biodegradation potential of chemicals. Mechanistic understanding of microbial degradation is a premise for adequate modelling of the environmental fate of chemicals. The aim of the present paper is to describe abiotic and biotic models implemented in CATALOGIC software. A brief overview of the specificities of abiotic and microbial degradation is provided followed by detailed descriptions of models built in our laboratory during the last decade. These are principally new models based on unique mathematical formalism already described in the first paper of this series, which accounts more adequately than currently available approaches the multipathway metabolic logic in prokaryotes. Based on simulated pathways of degradation, the models are able to predict quantities of transformation products, biological oxygen demand (BOD), carbon dioxide (CO(2)) production, and primary and ultimate half-lives. Interpretation of the applicability domain of models is also discussed.
环境中外来化合物前所未有的污染，促使人们必须了解化学物质的可生物降解性。对微生物降解的机理理解是对化学物质环境归宿进行充分建模的前提。本文的目的是描述 CATALOGIC 软件中所实现的非生物和生物模型。本文简要概述了非生物和微生物降解的特点，接着详细描述了我们实验室在过去十年中建立的模型。这些模型主要是基于本系列第一篇论文中已经描述过的独特数学形式主义的新模型，与当前可用的方法相比，它更充分地描述了原核生物中的多途径代谢逻辑。基于模拟的降解途径，这些模型能够预测转化产物的数量、生物需氧量（BOD）、二氧化碳（CO2）的产生以及初始和最终半衰期。还讨论了模型适用范围的解释。
