Gouin Todd, Cousins Ian, Mackay Don
Canadian Environmental Modelling Centre, Trent University, Peterborough, ON, Canada.
Chemosphere. 2004 Aug;56(6):531-5. doi: 10.1016/j.chemosphere.2004.04.018.
Given the paucity of experimental degradation half-life data for most organic chemicals, there is a compelling incentive to use available estimation software when undertaking assessments of chemical persistence and mass balance modeling studies. In this study, half-life data obtained from estimation software for a set of 233 organic chemicals in air, water, soil and sediments were shown to differ significantly from half-life data listed in handbooks. It is suggested that the widely available and used estimation software, EPIWIN (Estimations Program's Interface for Windows), overestimates the reactivity of persistent organic pollutants (POPs). Reasons for this overestimation are explored. It is concluded that the maximum "default half-life values" used by the EPIWIN software are too short for estimating half-lives of highly persistent chemicals such as PCBs. There is a need for estimation software such as EPIWIN to be more thoroughly calibrated against experimental derived half-life data for a wide range of chemicals, including potential POPs, thus improving their reliability.
鉴于大多数有机化学品的实验降解半衰期数据匮乏，在进行化学物质持久性评估和质量平衡建模研究时，使用现有的估算软件具有强烈的动机。在本研究中，从估算软件获得的一组233种有机化学品在空气、水、土壤和沉积物中的半衰期数据，与手册中列出的半衰期数据存在显著差异。研究表明，广泛可用且常用的估算软件EPIWIN（适用于Windows的估算程序界面）高估了持久性有机污染物（POPs）的反应活性。探讨了这种高估的原因。得出的结论是，EPIWIN软件使用的最大“默认半衰期值”对于估算多氯联苯等高度持久性化学品的半衰期来说太短。需要针对包括潜在POPs在内的广泛化学品的实验得出的半衰期数据，对EPIWIN等估算软件进行更全面的校准，从而提高其可靠性。
