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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10511 - Environmental sciences (social aspects to be 5.7)

Result continuities

  • Project

  • 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