مورد إلكتروني
Chemometric versus Random Forest Predictors of Ionic Liquid Toxicity
| العنوان: | Chemometric versus Random Forest Predictors of Ionic Liquid Toxicity |
|---|---|
| المصدر: | Chemical and Biochemical Engineering Quarterly; ISSN 0352-9568 (Print); ISSN 1846-5153 (Online); Volume 28; Issue 4 |
| بيانات النشر: | Croatian Society of Chemical Engineers 2014 |
| تفاصيل مُضافة: | Ž. Kurtanjek |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | The objective of this work was a comparative analysis of the standard chemometric and decision tree(s) models for prediction of biological impact of ionic liquids (ILs) for various combinations of cations and anions. The models are based on molecular descriptors for combinations of the following cations: imidazole, pyridinium, quinolinium, ammonium, phosphonium; and anions: BF4, Cl, PF6, Br, CFNOS, NCN2, C6F18PBF4, C6F18P. The derived data matrix is decomposed by singular value decomposition of the cation and anion matrices into corresponding first ten components, each accounting for 99.5 % of the corresponding total variances. Biological impact data, i.e. molecular level toxicity, are based on acetylcholinestarase inhibition experimental data provided in MERCK Ionic Liquids Biological Effects Database. Applied were the following models: Principal component regression (PCR), partial least squares (PLS), and decision tree(s) model. The model performances were compared by ten-fold validation. Obtained were the following Pearson regression coefficients R2: PCR 0.62, PLS 0.64, and for decision tree forest RFDT 0.992. The decision tree(s) models significantly outperformed chemometric models for numerical predictions of EC50 concentrations and the classification of ILs into four levels of toxicities. |
| مصطلحات الفهرس: | ionic liquids; toxicity; chemometrics; decision tree, text, info:eu-repo/semantics/article, info:eu-repo/semantics/publishedVersion |
| URL: | info:eu-repo/semantics/altIdentifier/doi/10.15255/CABEQ.2014.19399 |
| الإتاحة: | Open access content. Open access content info:eu-repo/semantics/openAccess Journal "Chemical and Biochemical Engineering Quarterly" is an Open Access journal at the highest possible level meaning that all content is immediately and freely available to anyone, anywhere, to be downloaded, printed, distributed, read, reused, self archived, and remixed (including commercially) without restriction, as long as the author and the original source are properly attributed according to the Creative Commons Attribution 4.0 International License (CC BY). The author(s) hold the copyright and retain publishing rights without restrictions. CC BY (Creative Commons Attribution) is the most accommodating of public copyright licenses as defined by Creative Commons, a nonprofit organization that provides legal tools for sharing and use of creative works and research. The CC BY license is recommended for maximum dissemination and use of licensed materials. All content published in Kemija u industriji is available under CC BY, meaning anyone is free to use and reuse the content provided the original source and authors are credited. The copyright is held and retained. The author(s) hold the copyright without restrictions CC BY is the appropriate license for publicly funded research; it maximizes the potential for both economic and scholarly impact, protects the rights of authors and strengthens the long-standing tradition of appropriate attribution and credit for scholarship. Journal does not charge neither article processing charges (APCs) nor article submission charges. Self-archiving policy Sherpa/ROMEO blue route since 2013. All published manuscripts are licensed under a Creative Commons Attribution 4.0 International License. |
| ملاحظة: | application/pdf English |
| أرقام أخرى: | HRCAK oai:hrcak.srce.hr:132455 902683463 |
| المصدر المساهم: | HRCAK PORTAL ZNANSTVENIH CASOPISA REPUB From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.ocn902683463 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |