Expert QSAR system for predicting the bioconcentration factor under the REACH regulation

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• 作者：Francesca Grisoni^a ; ^b ; ^{f.grisoni@campus.unimib.it" class="auth_mail" title="E-mail the corresponding author} ; Viviana Consonni^a ; ^b ; Marco Vighi^a ; ¹ ; Sara Villa^a ; Roberto Todeschini^a ; ^b
• 关键词：QSAR ; Bioaccumulation ; BCF ; Expert system ; TGD ; VEGA
• 刊名：Environmental Research
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：148
• 期：Complete
• 页码：507-512
• 全文大小：517 K

文摘

Expert systems are a rational integration of several models that generally aim to exploit their advantages and overcome their drawbacks. This work is founded on our previously published Quantitative Structure-Activity Relationship (QSAR) classification scheme, which detects compounds whose Bioconcentration Factor (BCF) is (1) well predicted by the octanol-water partition coefficient (K_OW), (2) underestimated by K_OW or (3) overestimated by K_OW. The classification scheme served as the starting point to identify and combine the best BCF model for each class among three VEGA models and one K_OW-based equation. The rationalized model integration showed stability and surprising performance on unknown data when compared with benchmark BCF models. Model simplicity, transparency and mechanistic interpretation were fostered in order to allow for its application and acceptance within the REACH framework.