GROUP-CONTRIBUTION METHOD FOR PREDICTING PROBABILITY AND RATE OF AEROBIC BIODEGRADATION
GROUP-CONTRIBUTION METHOD FOR PREDICTING PROBABILITY AND RATE OF AEROBIC BIODEGRADATION
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DOI：
10.1021/es00052a018
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发表时间：
1994-03-01
影响因子：
11.4
通讯作者：
TIRADO, N
中科院分区：
文献类型：
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作者：
BOETHLING, RS;HOWARD, PH;TIRADO, N
利用两个独立的训练集建立了从化学结构预测好氧生物降解性的四个数学模型。所有四个模型都是基于对36个预先选择的化学亚结构加上分子质量的计数的多重回归。其中两个模型基于线性和非线性回归，计算快速生物降解的可能性，并可用于将化学品分类为快速生物降解或不可快速生物降解。这些模型的训练集包括对295种化学品生物降解性的所有现有实验数据的定性总结评价。另外两个模型允许使用多元线性回归对初级和最终生物降解率进行半定量预测。这些模型的训练集包括对17名生物降解专家进行的调查中收集的200种化学品的初级和最终生物降解率的估计。这两个概率模型正确地对其训练集中90%的化学品进行了分类，而两个调查模型计算出的调查化学品的生物降解率的R2大约等于0.7。这四种模式旨在用于化学筛选和确定进一步审查的优先事项。
Two independent training sets were used to develop four mathematical models for predicting aerobic biodegradability from chemical structure. All four of the models are based on multiple regressions against counts of 36 preselected chemical substructures plus molecular weight. Two of the models, based on linear and nonlinear regressions, calculate the probability of rapid biodegradation and can be used to classify chemicals as rapidly or not rapidly biodegradable. The training set for these models consisted of qualitative summary evaluations of all available experimental data on biodegradability for 295 chemicals. The other two models allow semi-quantitative prediction of primary and ultimate biodegradation rates using multiple linear regression. The training set for these models consisted of estimates of primary and ultimate biodegradation rates for 200 chemicals, gathered in a survey of 17 biodegradation experts. The two probability models correctly classified 90% of the chemicals in their training set, whereas the two survey models calculated biodegradation rates for the survey chemicals with R2 is-approximately-equal-to 0.7. These four models are intended for use in chemical screening and in setting priorities for further review.