Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10511 - Environmental sciences (social aspects to be 5.7)

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

CHEMICAL ENGINEERING SCIENCE

ISSN

0009-2509

e-ISSN

1873-4405

Svazek periodika

2022

Číslo periodika v rámci svazku

260

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

8

Strana od-do

1-8

Kód UT WoS článku

000888178100016

EID výsledku v databázi Scopus

2-s2.0-85135500884