Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions
This study developed multi-linear regression (MLR) quantitative structure-activity relationships (QSARs) to predict n-TiO2 aggregation in the presence of high concentrations of representative emerging organic contaminants (EOCs), which presented favorable conditions to interaction with n-TiO2. The l...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-04-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024039975 |
| _version_ | 1827307943521943552 |
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| author | Jaewoong Lee |
| author_facet | Jaewoong Lee |
| author_sort | Jaewoong Lee |
| collection | DOAJ |
| description | This study developed multi-linear regression (MLR) quantitative structure-activity relationships (QSARs) to predict n-TiO2 aggregation in the presence of high concentrations of representative emerging organic contaminants (EOCs), which presented favorable conditions to interaction with n-TiO2. The largest diameter change (Δ 517 nm at 0 h and Δ 1164 nm at 12 h) of n-TiO2 was observed by estrone, while the smallest diameter change (Δ −114 nm at 0 h and – 4 nm at 12 h) was observed by lincomycin during experimental periods. In addition, the zeta potential changes of n-TiO2 were observed that the biggest changes were observed by 17β-estradiol (−1.3 mV) and alachlor (−10.02 mV) at 0 h, while 17β-estradiol (−1.31 mV) and pendimethalin (−11.4 mV) showed the biggest changes at 12 h comparing to control. These changes of n-TiO2 diameter and zeta potential may implicate the effects of unique physico-chemical properties of each EOC on the surface modification of n-TiO2. Based on the interaction results, this study investigated the QSARs between n-TiO2 aggregation and physico-chemical descriptors of EOCs with 7 representative descriptors (pKa, Cw, log Kow, M.W., P.S.A., M.V., # of HBD) for predicting n-TiO2 aggregation rate kinetics at 0 h and 12 h by applying MATLAB statistical methods (model 1 - fitlm and model 2 - stepwiselm). In a model 1, QSARs showed the good coefficients of determination (R2 = 0.92) at 0 h and (R2 = 0.87) at 12 h with 7 descriptors. In a model 2, QSARs showed the goodness of fit of a model (R2 = 0.9998) with 8 descriptors (pKa, Cw, log Kow, M.W., P.S.A., M.V., #HBD, pKa⋅#H bond donors) at 0 h, while QSARs showed the coefficients of determination (R2 = 0.68) with 2 descriptors (pKa, M.V.) at 12 h. Particularly, we observed that some descriptors of EOCs such as pKa and # of HBD having polarity have more influenced on the n-TiO2 aggregation rate kinetics. Our developed QSARs demonstrated that the 7 descriptors of EOCs were significantly effective descriptors for predicting n-TiO2 aggregation rate kinetics in favorable conditions, which may implicate the complexity interactions between heterogeneous surfaces of n-TiO2 and physico-chemical properties of EOCs. |
| first_indexed | 2024-04-24T18:47:46Z |
| format | Article |
| id | doaj.art-bdc68c22096e473693f45f39775a4dec |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-24T18:47:46Z |
| publishDate | 2024-04-01 |
| publisher | Elsevier |
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| series | Heliyon |
| spelling | doaj.art-bdc68c22096e473693f45f39775a4dec2024-03-27T04:52:25ZengElsevierHeliyon2405-84402024-04-01107e27966Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditionsJaewoong Lee0Risk Assessment Research Division, National Institute of Environmental Research, Ministry of Environment, Incheon 22689, Republic of Korea.; Department of Civil Engineering, University of Nebraska-Lincoln, Lincoln, NE 68583, USAThis study developed multi-linear regression (MLR) quantitative structure-activity relationships (QSARs) to predict n-TiO2 aggregation in the presence of high concentrations of representative emerging organic contaminants (EOCs), which presented favorable conditions to interaction with n-TiO2. The largest diameter change (Δ 517 nm at 0 h and Δ 1164 nm at 12 h) of n-TiO2 was observed by estrone, while the smallest diameter change (Δ −114 nm at 0 h and – 4 nm at 12 h) was observed by lincomycin during experimental periods. In addition, the zeta potential changes of n-TiO2 were observed that the biggest changes were observed by 17β-estradiol (−1.3 mV) and alachlor (−10.02 mV) at 0 h, while 17β-estradiol (−1.31 mV) and pendimethalin (−11.4 mV) showed the biggest changes at 12 h comparing to control. These changes of n-TiO2 diameter and zeta potential may implicate the effects of unique physico-chemical properties of each EOC on the surface modification of n-TiO2. Based on the interaction results, this study investigated the QSARs between n-TiO2 aggregation and physico-chemical descriptors of EOCs with 7 representative descriptors (pKa, Cw, log Kow, M.W., P.S.A., M.V., # of HBD) for predicting n-TiO2 aggregation rate kinetics at 0 h and 12 h by applying MATLAB statistical methods (model 1 - fitlm and model 2 - stepwiselm). In a model 1, QSARs showed the good coefficients of determination (R2 = 0.92) at 0 h and (R2 = 0.87) at 12 h with 7 descriptors. In a model 2, QSARs showed the goodness of fit of a model (R2 = 0.9998) with 8 descriptors (pKa, Cw, log Kow, M.W., P.S.A., M.V., #HBD, pKa⋅#H bond donors) at 0 h, while QSARs showed the coefficients of determination (R2 = 0.68) with 2 descriptors (pKa, M.V.) at 12 h. Particularly, we observed that some descriptors of EOCs such as pKa and # of HBD having polarity have more influenced on the n-TiO2 aggregation rate kinetics. Our developed QSARs demonstrated that the 7 descriptors of EOCs were significantly effective descriptors for predicting n-TiO2 aggregation rate kinetics in favorable conditions, which may implicate the complexity interactions between heterogeneous surfaces of n-TiO2 and physico-chemical properties of EOCs.http://www.sciencedirect.com/science/article/pii/S2405844024039975NanoparticlesAggregationEOCs, QSAR |
| spellingShingle | Jaewoong Lee Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions Heliyon Nanoparticles Aggregation EOCs, QSAR |
| title | Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions |
| title_full | Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions |
| title_fullStr | Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions |
| title_full_unstemmed | Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions |
| title_short | Development of quantitative structure activity relationships (QSARs) for predicting the aggregation of TiO2 nanoparticles under favorable conditions |
| title_sort | development of quantitative structure activity relationships qsars for predicting the aggregation of tio2 nanoparticles under favorable conditions |
| topic | Nanoparticles Aggregation EOCs, QSAR |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024039975 |
| work_keys_str_mv | AT jaewoonglee developmentofquantitativestructureactivityrelationshipsqsarsforpredictingtheaggregationoftio2nanoparticlesunderfavorableconditions |