Atom surface fragment contribution method for predicting the toxicity of ionic liquids

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41330%2F22%3A91499" target="_blank" >RIV/60460709:41330/22:91499 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0304389421016708" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0304389421016708</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jhazmat.2021.126705" target="_blank" >10.1016/j.jhazmat.2021.126705</a>

Result language
angličtina
Original language name
Atom surface fragment contribution method for predicting the toxicity of ionic liquids
Original language description
In this study, a novel method, atom surface fragment contribution (ASFC), was proposed for assessing the properties of compounds. We developed a predictive model using the ASFC method based on the sigma surface areas of fragments/groups for estimating the toxicity of ILs. A toxicity dataset of 140 ILs toward leukemia rat cell line (ICP-81) was gathered and employed to train and validate models. The sigma surface area values of atoms in each group were firstly calculated from the COSMO profiles of cations and anions for ILs. Then the sigma surface areas of 26 groups were obtained and used as input descriptors for modelling. The R2 and MSE of the built ASFC model were 0,924 and 0,071, respectively. Results indicate that the ASFC model developed by the new approach possesses great accuracy and reliability. In total, the ASFC method has extensive potential for the application of estimating diverse properties of ILs and other compounds due to its remarkable advantages.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10511 - Environmental sciences (social aspects to be 5.7)

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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