Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41330%2F22%3A91511" target="_blank" >RIV/60460709:41330/22:91511 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0009250922005255" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0009250922005255</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ces.2022.117941" target="_blank" >10.1016/j.ces.2022.117941</a>
Alternative languages
Result language
angličtina
Original language name
Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line
Original language description
The toxicity assessment of ionic liquids (ILs) towards the environment and living organisms has received great attention. Nevertheless, the huge number of ILs makes the toxicity data collection expensive and time-consuming, which motivates modeling development to fill data gaps of ILs toxicity. The group contribution (GC) method has been extensively applied for the estimation of various properties of ionic liquids. This study proposed a novel method, named the non-integer group contribution (NGC) method, which creatively utilizes the atomic electrostatic potential descriptors for modeling. Specifically, the average values of electrostatic potential (AVEP) and the electrostatic potential surface area (SEP) of atoms in the cations and anions of ILs were calculated and used to obtain the group descriptors in this work. Two NGC models were developed to predict the toxicity of ILs. Results show that both proposed models have satisfactory predictability. In contrast, the NGC-2 model based on SEP descriptor
Czech name
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Czech description
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Classification
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)
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CHEMICAL ENGINEERING SCIENCE
ISSN
0009-2509
e-ISSN
1873-4405
Volume of the periodical
2022
Issue of the periodical within the volume
260
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
8
Pages from-to
1-8
UT code for WoS article
000888178100016
EID of the result in the Scopus database
2-s2.0-85135500884