کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6351505 | 1622555 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Expert QSAR system for predicting the bioconcentration factor under the REACH regulation
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کلمات کلیدی
موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
بهداشت، سم شناسی و جهش زایی
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چکیده انگلیسی
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 (KOW), (2) underestimated by KOW or (3) overestimated by KOW. 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 KOW-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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Environmental Research - Volume 148, July 2016, Pages 507-512
Journal: Environmental Research - Volume 148, July 2016, Pages 507-512
نویسندگان
Francesca Grisoni, Viviana Consonni, Marco Vighi, Sara Villa, Roberto Todeschini,