Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters
The present study reports the Quantitative Structure-Ecotoxicity Relationship (QSER) analysis of a series of 21 1,3,5-triazine derivatives based on multiple-linear regression (MLR) method. The ecotoxicity data were estimated by using in silico approach and included the following parameters:...
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| Format: | Article |
| Language: | English |
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Faculty of Technology, Novi Sad
2023-01-01
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| Series: | Acta Periodica Technologica |
| Subjects: | |
| Online Access: | https://doiserbia.nb.rs/img/doi/1450-7188/2023/1450-71882354255K.pdf |
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| author | Kovačević Strahinja Karadžić-Banjac Milica Jevrić Lidija Podunavac-Kuzmanović Sanja |
| author_facet | Kovačević Strahinja Karadžić-Banjac Milica Jevrić Lidija Podunavac-Kuzmanović Sanja |
| author_sort | Kovačević Strahinja |
| collection | DOAJ |
| description | The present study reports the Quantitative Structure-Ecotoxicity Relationship
(QSER) analysis of a series of 21 1,3,5-triazine derivatives based on
multiple-linear regression (MLR) method. The ecotoxicity data were
estimated by using in silico approach and included the following parameters:
acute algae toxicity (AAT), acute daphnia toxicity (ADT), Daphnia Magna LC50
48h/EPA (DMepa) and Daphnia Magna LC50 48h/DEMETRA (DMdemetra). The
ecotoxicity data were correlated with molecular descriptors selected by
using the stepwise selection method. The considered molecular descriptors
are lipophilicity descriptors (CrippenLogP, ALogp2), Autocorrelation
Descriptor Mass (ATSm1, ATSm2, ATSm3, ATSm4), Autocorrelation Descriptor
Charge (ATSc2), minimum E-states for (strong) hydrogen bond acceptors
(minHBa), maximum E-states for (strong) hydrogen bond acceptors (maxHBa),
second kappa shape index (Kier2), maximum atom-type E-State: “:N:” (maxaaN),
sum of path lengths starting from nitrogens (WTPT-5) and McGowan
characteristic volume (McGowan_Volume). The modeling resulted in four
statistically valid MLR models. The models were validated by the internal
and external validation approaches. The external validation confirmed high
predictive ability of the established MLRs. |
| first_indexed | 2024-03-09T00:07:19Z |
| format | Article |
| id | doaj.art-8fec4ea1882c46c4a1c9f05628c93eb8 |
| institution | Directory Open Access Journal |
| issn | 1450-7188 2406-095X |
| language | English |
| last_indexed | 2024-03-09T00:07:19Z |
| publishDate | 2023-01-01 |
| publisher | Faculty of Technology, Novi Sad |
| record_format | Article |
| series | Acta Periodica Technologica |
| spelling | doaj.art-8fec4ea1882c46c4a1c9f05628c93eb82023-12-12T13:06:34ZengFaculty of Technology, Novi SadActa Periodica Technologica1450-71882406-095X2023-01-0120235425526410.2298/APT2354255K1450-71882354255KLinear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parametersKovačević Strahinja0https://orcid.org/0000-0002-5619-9894Karadžić-Banjac Milica1https://orcid.org/0000-0002-0514-4033Jevrić Lidija2https://orcid.org/0000-0001-7925-6815Podunavac-Kuzmanović Sanja3https://orcid.org/0000-0002-4269-9206Department of Applied and Engineering Chemistry, Faculty of Technology Novi Sad, University of Novi Sad, Novi Sad, SerbiaDepartment of Applied and Engineering Chemistry, Faculty of Technology Novi Sad, University of Novi Sad, Novi Sad, SerbiaDepartment of Applied and Engineering Chemistry, Faculty of Technology Novi Sad, University of Novi Sad, Novi Sad, SerbiaDepartment of Applied and Engineering Chemistry, Faculty of Technology Novi Sad, University of Novi Sad, Novi Sad, SerbiaThe present study reports the Quantitative Structure-Ecotoxicity Relationship (QSER) analysis of a series of 21 1,3,5-triazine derivatives based on multiple-linear regression (MLR) method. The ecotoxicity data were estimated by using in silico approach and included the following parameters: acute algae toxicity (AAT), acute daphnia toxicity (ADT), Daphnia Magna LC50 48h/EPA (DMepa) and Daphnia Magna LC50 48h/DEMETRA (DMdemetra). The ecotoxicity data were correlated with molecular descriptors selected by using the stepwise selection method. The considered molecular descriptors are lipophilicity descriptors (CrippenLogP, ALogp2), Autocorrelation Descriptor Mass (ATSm1, ATSm2, ATSm3, ATSm4), Autocorrelation Descriptor Charge (ATSc2), minimum E-states for (strong) hydrogen bond acceptors (minHBa), maximum E-states for (strong) hydrogen bond acceptors (maxHBa), second kappa shape index (Kier2), maximum atom-type E-State: “:N:” (maxaaN), sum of path lengths starting from nitrogens (WTPT-5) and McGowan characteristic volume (McGowan_Volume). The modeling resulted in four statistically valid MLR models. The models were validated by the internal and external validation approaches. The external validation confirmed high predictive ability of the established MLRs.https://doiserbia.nb.rs/img/doi/1450-7188/2023/1450-71882354255K.pdfchemometricspesticidestoxicityqsarmolecular modeling |
| spellingShingle | Kovačević Strahinja Karadžić-Banjac Milica Jevrić Lidija Podunavac-Kuzmanović Sanja Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters Acta Periodica Technologica chemometrics pesticides toxicity qsar molecular modeling |
| title | Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| title_full | Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| title_fullStr | Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| title_full_unstemmed | Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| title_short | Linear quantitative structure-ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| title_sort | linear quantitative structure ecotoxicity relationship modeling of a series of symmetrical triazine derivatives based on physicochemical parameters |
| topic | chemometrics pesticides toxicity qsar molecular modeling |
| url | https://doiserbia.nb.rs/img/doi/1450-7188/2023/1450-71882354255K.pdf |
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