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论文类型：期刊论文

发表时间：2017-03-22

发表刊物：ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS

收录刊物：SCIE、PubMed、Scopus

卷号：19

期号：3

页面范围：350-356

ISSN号：2050-7887

摘要：Reaction with hydroxyl radicals (OH) is an important removal pathway for organic pollutants in the aquatic environment. The aqueous reaction rate constant (k(OH)) is therefore an important parameter for fate assessment of aquatic pollutants. Since experimental determination fails to meet the requirement of being able to efficiently handle numerous organic chemicals at limited cost and within a relatively short period of time, in silico methods such as quantitative structure-activity relationship (QSAR) models are needed to predict k(OH). In this study, a QSAR model with a larger and wider applicability domain as compared with existing models was developed. Following the guidelines for the development and validation of QSAR models proposed by the Organization for Economic Co-operation and Development (OECD), the model shows satisfactory performance. The applicability domain of the model has been extended and contained chemicals that have rarely been covered in most previous studies. The chemicals covered in the current model contain functional groups including  C=C , -C  C-, -C6H5, -OH, -CHO, -O-,  O=C,-C=O( O)-, -COOH, -C  N,  N-, -NH2, -NH-C(O)-, -NO2-, -N=C-N   N-N , -N=N-, -S-, -S-S-, -SH, -SO3, -SO4, -PO4, and -X (F, Cl, Br, and I).