Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals was written by Melnikov, Fjodor;Kostal, Jakub;Voutchkova-Kostal, Adelina;Zimmerman, Julie B.;T. Anastas, Paul. And the article was included in Green Chemistry in 2016.Recommanded Product: 10543-57-4 This article mentions the following:
In silico toxicity models are critical in addressing exptl. aquatic toxicity data gaps and prioritizing chems. for further assessment. Currently, a number of predictive in silico models for aquatic toxicity are available, but most models are challenged to produce accurate predictions across a wide variety of functional chem. classes. Appropriate model selection must be informed by the models’ applicability domain and performance within the chem. space of interest. Herein we assess five predictive models for acute aquatic toxicity to fish (ADMET Predictor, Computer-Aided Discovery and REdesign for Aquatic Toxicity (CADRE-AT), Ecol. Structure Activity Relationships (ECOSAR) v1.11, KAshinhou Tool for Ecotoxicity (KATE) on PAS 2011, and Toxicity Estimation Software Tool (TEST) v.4). The test data set was carefully constructed to include 83 structurally diverse chems. distinct from the training data sets of the assessed models. The acute aquatic toxicity models that rely on properties related to chems.’ bioavailability or reactivity performed better than purely statistical algorithms trained on large sets of chem. properties and structural descriptors. Most models showed a marked decrease in performance when assessing insoluble and ionized chems. In addition to comparing tool accuracy and, this anal. provides insights that can guide selection of modeling tools for specific chem. classes and help inform future model development for improved accuracy. In the experiment, the researchers used many compounds, for example, N,N-(Ethane-1,2-diyl)bis(N-acetylacetamide) (cas: 10543-57-4Recommanded Product: 10543-57-4).
N,N-(Ethane-1,2-diyl)bis(N-acetylacetamide) (cas: 10543-57-4) belongs to amides. The amide group is called a peptide bond when it is part of the main chain of a protein, and an isopeptide bond when it occurs in a side chain, such as in the amino acids asparagine and glutamine. Amides can be recrystallised from large quantities of water, ethanol, ethanol/ether, aqueous ethanol, chloroform/toluene, chloroform or acetic acid. The likely impurities are the parent acids or the alkyl esters from which they have been made. The former can be removed by thorough washing with aqueous ammonia followed by recrystallisation, whereas elimination of the latter is by trituration or recrystallisation from an organic solvent.Recommanded Product: 10543-57-4
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics