The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00064165%3A_____%2F24%3A10469677" target="_blank" >RIV/00064165:_____/24:10469677 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11110/24:10469677
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mTyfkZSiEu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mTyfkZSiEu</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10910-023-01517-0" target="_blank" >10.1007/s10910-023-01517-0</a>
Alternative languages
Result language
angličtina
Original language name
The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments
Original language description
Recently, the retention time of pesticides has been considered an informative indicator of the ecological quality of pesticides. Two new possibilities are proposed for building pesticide retention time models using the CORAL program (http://www.insilico.eu/coral). Firstly, the possibility of being involved in modelling the correlation weights of local symmetry fragments in SMILES. Secondly, using two criteria of predictive potential (correlation ideality index and correlation intensity index) as a vector in Monte Carlo optimization for model building. Building models of the retention time of pesticides using the CORAL software confirms the effectiveness of these innovations.
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
10102 - Applied mathematics
Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Mathematical Chemistry
ISSN
0259-9791
e-ISSN
1572-8897
Volume of the periodical
62
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
2373-2387
UT code for WoS article
001076042100001
EID of the result in the Scopus database
2-s2.0-85171832667