Predicting plant uptake of organic chemicals from soil or air using octanol/water and octanol/air partition ratios and a molecular connectivity index
Predicting plant uptake of organic chemicals from soil or air using octanol/water and octanol/air partition ratios and a molecular connectivity index
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DOI：
10.1002/etc.5620161203
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发表时间：
1997-12
影响因子：
4.1
通讯作者：
D. L. Dowdy;T. McKone
中科院分区：
文献类型：
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作者：
D. L. Dowdy;T. McKone
生物浓度比（BCR）表示在暴露的生物系统（如植物或鱼类）中发现的化学物质的浓度与暴露介质（水、土壤或空气）中的浓度之比。比较了分子连通性指数（MCI）和辛醇/水分配系数（Kow）作为土壤基质向地上或地下植被组织迁移的预测因子的精度和准确性。计算的辛醇/空气分配系数（Koa）值与计算的Kow和MCI值进行比较，作为测量的空气-植物bcr的预测因子。基于对解释方差、残差和交叉验证的统计评估，该评估表明MCI提供了更高的精度、更易于使用和更具成本效益的方法来预测化学物质从土壤到地上植被的潜在生物浓度。对各种方法的统计分析表明，Kow方法和MCI方法在预测土壤溶液进入根系的bcr方面具有相似的精度，MCI方法中，Koa方法和Kow方法具有相似的精度；Koa在估计吸收方面比MCI和Kow更精确和有效，但作为生物浓度预测指标的准确性都有限。后一种结果主要是由于缺乏可靠的Koa值和测量的空气-植物bcr，这表明需要更多的实验测量，从而可以开发出更准确的模型。
A bioconcentration ratio (BCR) represents the ratio of the concentration of a chemical found in an exposed biological system, such as a plant or fish, to the concentration in the exposure medium (water, soil, or air). A comparison is made of the precision and accuracy of the molecular connectivity index (MCI) and the octanol/water partition coefficient (Kow) as predictors of BCRs from the soil matrix into above‐ or below‐ground vegetation tissues. Calculated octanol/air partition coefficient (Koa) values are compared with calculated Kow and MCI values as predictors of measured air‐to‐plant BCRs. Based on a statistical evaluation of explained variance, residual error, and cross‐validation, this evaluation reveals that the MCI provides higher precision, greater ease of use, and a more cost‐effective method for predicting the potential bioconcentration of a chemical from soil into above‐ground vegetation. Statistical analyses of the various methods reveal that both the Kow and MCI approaches have a similar level of precision for predicting BCRs from soil solution into roots and, among MCI, Koa and Kow; Koa is somewhat more precise and valid than MCI and Kow for estimating uptake, but all have limited accuracy as bioconcentration predictors. These latter results are derived mainly from the paucity of both reliable Koa values and measured air‐to‐plant BCRs and indicate a need for more experimental measurements from which more accurate models may be developed.