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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

Journal of Hazardous Materials

ISSN

0304-3894

e-ISSN

1873-3336

Svazek periodika

2022

Číslo periodika v rámci svazku

421

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

000696935900003

EID výsledku v databázi Scopus

2-s2.0-85111030435