Cui Yan Ting, Teo Serena L M, Leong Wai, Chai Christina L L
Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore.
Tropical Marine Science Institute, National University of Singapore, 18 Kent Ridge Road, Singapore 119227, Singapore.
Int J Mol Sci. 2014 May 26;15(6):9255-84. doi: 10.3390/ijms15069255.
As the result of the ecological impacts from the use of tributyltins (TBT) in shipping, environmental legislation for the registration of chemicals for use in the environment has grown to a monumental challenge requiring product dossiers to include information on the environmental fate and behavior of any chemicals. Specifically, persistence, bioaccumulation and toxicity, collectively known as PBT, are properties of concern in the assessment of chemicals. However, existing measurements of PBT properties are a cumbersome and expensive process, and thus not applied in the early stages of the product discovery and development. Inexpensive methods for preliminary PBT screening would minimize risks arising with the subsequent registration of products. In this article, we evaluated the PBT properties of compounds reported to possess anti-fouling properties using QSAR (quantitative structure-activity relationship) prediction programs such as BIOWIN™ (a biodegradation probability program), KOWWIN™ (log octanol-water partition coefficient calculation program) and ECOSAR™ (Ecological Structure Activity Relationship Programme). The analyses identified some small (Mr < 400) synthetic and natural products as potential candidates for environmentally benign biocides. We aim to demonstrate that while these methods of estimation have limitations, when applied with discretion, they are powerful tools useful in the early stages of research for compound selection for further development as anti-foulants.
由于航运中使用三丁基锡（TBT）产生的生态影响，有关环境中使用化学品注册的环境立法已发展成为一项艰巨的挑战，要求产品档案包含任何化学品的环境归宿和行为信息。具体而言，持久性、生物累积性和毒性，统称为PBT，是化学品评估中关注的特性。然而，现有的PBT特性测量是一个繁琐且昂贵的过程，因此未应用于产品发现和开发的早期阶段。用于初步PBT筛选的廉价方法将使产品后续注册产生的风险降至最低。在本文中，我们使用QSAR（定量构效关系）预测程序，如BIOWIN™（一种生物降解概率程序）、KOWWIN™（正辛醇-水分配系数计算程序）和ECOSAR™（生态构效关系程序），评估了据报道具有防污性能的化合物的PBT特性。分析确定了一些小分子量（Mr < 400）的合成和天然产物作为环境友好型生物杀灭剂的潜在候选物。我们旨在证明，虽然这些估算方法有局限性，但谨慎应用时，它们是在研究早期阶段选择化合物作为防污剂进一步开发的有力工具。
