SCREENING-LEVEL MODEL FOR AEROBIC BIODEGRADABILITY BASED ON A SURVEY OF EXPERT KNOWLEDGE
SCREENING-LEVEL MODEL FOR AEROBIC BIODEGRADABILITY BASED ON A SURVEY OF EXPERT KNOWLEDGE
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DOI：
10.1021/es00064a005
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发表时间：
1989-06-01
影响因子：
11.4
通讯作者：
SABLJIC, A
中科院分区：
文献类型：
--
作者：
BOETHLING, RS;SABLJIC, A
开发了一个模型，用于将未经测试的化学品分类为易于或不易在接收水中生物降解。训练集由22位生物降解专家对46种高度多样化的化学物质的有氧最终降解（AERUD）可能需要的大约时间的集体判断组成。两个模型分量中的第一个是一个关于AERUD和三个变量的线性方程：分子连通性指数2Xu和4Xpc，后者归一化为分子量，共价氯原子数归一化为分子量。第二个组成部分是一系列校正因子，旨在解释其他变量未反映的重要结构影响，例如可水解基团的存在。双分量模型占了AERUD方差的88.8%。基于环境相关的实验数据，该模型在两个预测集中正确分类了40种化学物质中的36种（90%）。
A model was developed for classifying untested chemicals as readily or not readily biodegradable in receiving waters. The training set consisted of the collective judgments of 22 biodegradation experts as to the approximate time that might be required for aerobic ultimate degradation (AERUD) of 46 highly diverse chemicals. The first of two model components is a linear equation relating AERUD and three variables: the molecular connectivity indexes 2Xu and 4Xpc, the latter normalized to molecular weight, and the number of covalent chlorine atoms, normalized to molecular weight. The second component is a series of correction factors designed to account for important structural influences not reflected by the other variables, such as the presence of hydrolyzable groups. The two-component model accounts for 88.8% of the variance in AERUD. Based on environmentally relevant experimental data, the model correctly classified 36 of 40 chemicals (90%) in two prediction sets.