Electric Literature of C8H18O2《Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation》 was published in 2016. The authors were Bhhatarai, Barun;Wilson, Daniel M.;Parks, Amanda K.;Carney, Edward W.;Spencer, Pamela J., and the article was included in《Chemical Research in Toxicology》. The author mentioned the following in the article:
Assessment of ocular irritation is an essential component of any risk assessment. A number of (Q)SARs and expert systems have been developed and are described in the literature. Here, the authors focus on three in silico models (TOPKAT, BfR rulebase implemented in Toxtree, and Derek Nexus) and evaluate their performance using 1644 inhouse and 123 European Center for Toxicol. and Ecotoxicol. of Chems. (ECETOC) compounds with existing in vivo ocular irritation classification data. Overall, the in silico models performed poorly. The best consensus predictions of severe ocular irritants were 52 and 65% for the inhouse and ECETOC compounds, resp. The prediction performance was improved by designing a knowledge-based chem. profiling framework that incorporated physicochem. properties and electrophilic reactivity mechanisms. The utility of the framework was assessed by applying it to the same test sets and three addnl. publicly available in vitro irritation data sets. The prediction of severe ocular irritants was improved to 73-77% if compounds were filtered on the basis of AlogP_MR (hydrophobicity with molar refractivity). The predictivity increased to 74-80% for compounds capable of preferentially undergoing hard electrophilic reactions, such as Schiff base formation and acylation. This research highlights the need for reliable ocular irritation models to be developed that take into account mechanisms of action and individual structural classes. It also demonstrates the value of profiling compounds with respect to their chem. reactivity and physicochem. properties that, in combination with existing models, results in better predictions for severe irritants. The experimental procedure involved many compounds, such as 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .
2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.Electric Literature of C8H18O2
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