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论文类型：期刊论文

发表时间：2009-12-01

发表刊物：QSAR & COMBINATORIAL SCIENCE

收录刊物：SCIE、Scopus

卷号：28

期号：11-12

页面范围：1309-1316

ISSN号：1611-020X

关键字：Hydroxyl radical; Reaction rate constants; Aqueous-phase; Structure-activity relationships

摘要：A quantitative structure activity relationship (QSAR) model was developed for the aqueous-phase hydroxyl radical reaction rate constants (k(OH)) employing quantum chemical descriptors and multiple linear regressions (NILR). The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain (AD) and mechanistic interpretation. The established model yielded satisfactory performance: the correlation coefficient square (R-2) was 0.905, the root mean squared error (RMSE) was 0.139, the leave-many-out cross-validated Q(LMO)(2) was 0.806, and the external validated Q(EXT)(2) was 0.922 log units. The AD of the model covering compounds of phenols, alkanes and alcohols, was analyzed by Williams plot. The main molecular structural factors governing k(OH) are the energy of the highest occupied molecular orbital (E-HOMO), average net atomic charges on hydrogen atoms (Q(H)) over bar molecular surface area (MSA) and dipole moment (mu). It was concluded that k(OH) increased with increasing E-HOMO and MSA, while decreased with increasing (Q(H)) over bar and mu.