A new in silico classification model for ready biodegradability, based on molecular fragments
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- 作者：Anna Lombardoa ; Fabiola Pizzoa ; Emilio Benfenatia ; emilio.benfenati@marionegri.it" class="auth_mail ; Alberto Manganaroa ; Thomas Ferrarib ; Giuseppina Ginib
- 关键词：AD ; Applicability Domain ; BOD ; Biological Oxygen Demand ; ECHA ; European Chemicals Agency ; FN ; False Negative ; FP ; False Positive ; MCC ; Matthews Correlation Coefficient ; (N)RB ; (Non)Readily Biodegradable ; OECD TG ; Organisation for Economic Co-operation and Development-Test Guideline ; PBT ; Persistent ; Bioaccumulative ; Toxic ; QSAR ; Quantitative Structure&ndash ; Activity Relationships ; REACH ; Registration ; Evaluation ; Authorization and restriction of Chemicals ; SAR ; Structure&ndash ; Activity Relations
- 刊名：Chemosphere
- 出版年：August 2014
- 年：2014
- 卷：108
- 期：Complete
- 页码：10-16
- 全文大小：1181 K
文摘
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A new fragment-based model to predict ready biodegradability was developed.
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A new software to extract fragments was used: SARpy.
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Statistical and expert-based fragments were used to build the new model.
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The model is freely available and useful for regulatory purposes.
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The model has performance comparable to other existing models.