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  1. Article ; Online: Support Vector Machine-Based Global Classification Model of the Toxicity of Organic Compounds to

    Wu, Feng / Zhang, Xinhua / Fang, Zhengjun / Yu, Xinliang

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 6

    Abstract: ... Vibrio ... ...

    Abstract Vibrio fischeri
    MeSH term(s) Aliivibrio fischeri ; Support Vector Machine ; Quantitative Structure-Activity Relationship ; Linear Models ; Software ; Organic Chemicals/toxicity
    Chemical Substances Organic Chemicals
    Language English
    Publishing date 2023-03-16
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28062703
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    Zs.MO 81: Show issues

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  2. Article: Random forest algorithm-based accurate prediction of chemical toxicity to Tetrahymena pyriformis

    Fang, Zhengjun / Yu, Xinliang / Zeng, Qun

    Toxicology. 2022 Oct., v. 480

    2022  

    Abstract: The random forest (RF) algorithm, together with ten Dragon descriptors, was used to develop a quantitative structure–toxicity/activity relationship (QSTR/QSAR) model for a larger data set of 1792 chemical toxicity pIGC₅₀ towards Tetrahymena pyriformis. ... ...

    Abstract The random forest (RF) algorithm, together with ten Dragon descriptors, was used to develop a quantitative structure–toxicity/activity relationship (QSTR/QSAR) model for a larger data set of 1792 chemical toxicity pIGC₅₀ towards Tetrahymena pyriformis. The optimal RF (ntree =300 and mtry =3) model yielded root mean square (rms) errors of 0.261 for the training set (1434 chemicals) and 0.348 for the test set (358 chemicals). Compared with other QSTR models reported in the literature, the optimal RF model in this paper is more accurate. The feasibility of applying the RF algorithm to predict chemical toxicity pIGC₅₀ towards Tetrahymena pyriformis has been verified.
    Keywords Tetrahymena pyriformis ; algorithms ; data collection ; models ; prediction ; toxicity ; toxicology
    Language English
    Dates of publication 2022-10
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 184557-3
    ISSN 1879-3185 ; 0300-483X
    ISSN (online) 1879-3185
    ISSN 0300-483X
    DOI 10.1016/j.tox.2022.153325
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    Zs.A 888: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  3. Article ; Online: Random forest algorithm-based accurate prediction of chemical toxicity to Tetrahymena pyriformis.

    Fang, Zhengjun / Yu, Xinliang / Zeng, Qun

    Toxicology

    2022  Volume 480, Page(s) 153325

    Abstract: The random forest (RF) algorithm, together with ten Dragon descriptors, was used to develop a quantitative structure-toxicity/activity relationship (QSTR/QSAR) model for a larger data set of 1792 chemical toxicity ... ...

    Abstract The random forest (RF) algorithm, together with ten Dragon descriptors, was used to develop a quantitative structure-toxicity/activity relationship (QSTR/QSAR) model for a larger data set of 1792 chemical toxicity pIGC
    MeSH term(s) Algorithms ; Quantitative Structure-Activity Relationship ; Tetrahymena pyriformis
    Language English
    Publishing date 2022-09-14
    Publishing country Ireland
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 184557-3
    ISSN 1879-3185 ; 0300-483X
    ISSN (online) 1879-3185
    ISSN 0300-483X
    DOI 10.1016/j.tox.2022.153325
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  4. Article ; Online: Effect of Substituent Groups on the Strength of Intramolecular Hydrogen Bonds in 2,4-Dihydroxybenzophenone UV Absorbers.

    Fang, Zhengjun / Zhang, Xinhua / Wu, Feng / Huang, Baoyu / Au, Chaktong / Yi, Bing

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 13

    Abstract: 2,4-Dihydroxybenzophenone is the most widely used molecule in the benzophenone group of UV absorbers. It is known that the UV absorption ability is dependent on the substituents. Numerous studies have shown that the strength of intramolecular hydrogen ... ...

    Abstract 2,4-Dihydroxybenzophenone is the most widely used molecule in the benzophenone group of UV absorbers. It is known that the UV absorption ability is dependent on the substituents. Numerous studies have shown that the strength of intramolecular hydrogen bonds is the main factor affecting this type of UV absorber. However, the effect of substituents on the formation and nature of the hydrogen bonds has not been well studied. In this work, the effect of the type of substituent and the substitution position on the absorption intensity of 2,4-dihydroxybenzophenone molecules is verified both experimentally and theoretically. The effect of substituents on the intramolecular hydrogen bonding of 2,4-dihydroxybenzophenone was investigated by DFT calculations. The results indicate that the addition of different substituents leads to various changes in the strength of the hydrogen bonding in 2,4-dihydroxybenzophenone. On the X-substitution site or the Y-substitution site, halogen groups and electron-absorbing groups such as -CN and -NO
    MeSH term(s) Hydrogen Bonding ; Ultraviolet Rays ; Benzophenones ; Oxygen
    Chemical Substances 2,4-dihydroxybenzophenone (LJ54R4Z029) ; Benzophenones ; Oxygen (S88TT14065)
    Language English
    Publishing date 2023-06-27
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28135017
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Investigation of Molecular Mechanism of Cobalt Porphyrin Catalyzed CO

    Wu, Feng / Jiang, Fengshuo / Yang, Jiahao / Dai, Weiyan / Lan, Donghui / Shen, Jing / Fang, Zhengjun

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 6

    Abstract: This study explores the electrochemical reduction in ... ...

    Abstract This study explores the electrochemical reduction in CO
    Language English
    Publishing date 2023-03-18
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28062747
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Gold-Catalyzed Intramolecular Hydroarylation and Transfer Hydrogenation of

    Yi, Niannian / Liu, Yaqi / Xiong, Yi / Gong, Huiling / Tan, Jian-Ping / Fang, Zhengjun / Yi, Bing

    The Journal of organic chemistry

    2023  Volume 88, Issue 16, Page(s) 11945–11953

    Abstract: A novel protocol of gold- ... ...

    Abstract A novel protocol of gold-catalyzed
    Language English
    Publishing date 2023-08-10
    Publishing country United States
    Document type Journal Article
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.3c01214
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    Zs.A 4473: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (2.OG)
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  7. Article ; Online: Palladium-Catalyzed Carbonylation for General Synthesis of Aurones Using CO

    Huang, Zijun / Li, Yudong / Zhou, Jiaxing / Zhang, Yi / Wu, Jiacheng / Wu, Yongkai / Zhang, Fan / Fang, Zhengjun / Li, Yuehui

    ChemSusChem

    2023  Volume 16, Issue 10, Page(s) e202202365

    Abstract: The carbonylation of alkynes using ... ...

    Abstract The carbonylation of alkynes using CO
    Language English
    Publishing date 2023-03-23
    Publishing country Germany
    Document type Journal Article
    ISSN 1864-564X
    ISSN (online) 1864-564X
    DOI 10.1002/cssc.202202365
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  8. Article: Modulating Carrier Transfer over Carbazolic Conjugated Microporous Polymers via Donor Structural Design for Functionalization of Thiophenols

    Zhang, Weijie / Peng, Qi / Yang, Hai / Fang, Zhengjun / Deng, Jiyong / Yu, Guipeng / Liao, Yunfeng / Liao, Shuzhen / Liu, Qingquan

    ACS applied materials & interfaces. 2021 Dec. 09, v. 13, no. 50

    2021  

    Abstract: Developing photocatalysts to steer conversion of solar energy toward high-value-added fine chemicals represents a potentially viable approach to address the energy crisis and environmental issues. However, enablement of this conversion is usually impeded ...

    Abstract Developing photocatalysts to steer conversion of solar energy toward high-value-added fine chemicals represents a potentially viable approach to address the energy crisis and environmental issues. However, enablement of this conversion is usually impeded by the sluggish kinetic process for proton-coupled electron transfer and rapid recombination of photogenerated excitons. Herein, we report a simple and general structural expansion strategy to facilitate charge transfer in conjugated microporous polymers (CMPs) via engineering the donor surrounding the trifluoromethylphenyl core. The resulting CMPs combine high surface area, strong light-harvesting capabilities, and tunable optical properties endowed by extended π-conjugation; the optimized compound CbzCMP-5 generated from 9,9′,9″-(2-(trifluoromethyl)benzene-1,3,5-triyl)tris(9H-carbazole) remarkably enhanced the photogenerated carrier transfer efficiency, enabling the functionalization of thiophenols toward thiocarbamates and 3-sulfenylindoles with high photocatalytic efficiency. Most importantly, the in-depth insights into the carrier-transfer processes open up new prospects on further optimization and rational design of photoactive polymers for efficient charge-transfer-mediated reactions.
    Keywords electron transfer ; energy ; photocatalysis ; photocatalysts ; porous media ; solar energy ; surface area ; thiocarbamates
    Language English
    Dates of publication 2021-1209
    Size p. 60072-60083.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1944-8252
    DOI 10.1021/acsami.1c20579
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  9. Article ; Online: Substituent Effects on the Ultraviolet Absorption Properties of 2,4-Dihydroxy Dibenzophenone.

    Wu, Feng / Tan, Shengqiong / Fang, Zhengjun / Deng, Jiyu / He, Zhengjie / Huang, Chaoyi / Au, Chaktong / Yi, Bing

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 23

    Abstract: Substituent effects on the ultraviolet absorption properties of 2,4-dihydroxy dibenzophenone were investigated experimentally. Nine compounds of 2,4-dihydroxy dibenzophenone with different substituents were prepared by a solvent-free reaction of benzoyl ... ...

    Abstract Substituent effects on the ultraviolet absorption properties of 2,4-dihydroxy dibenzophenone were investigated experimentally. Nine compounds of 2,4-dihydroxy dibenzophenone with different substituents were prepared by a solvent-free reaction of benzoyl chloride. The maximum absorption wavelength (λ
    Language English
    Publishing date 2022-11-24
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27238169
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  10. Article ; Online: Relationship Investigation between C(sp

    Cao, Chao-Tun / Chen, Miaomiao / Fang, Zhengjun / Au, Chaktong / Cao, Chenzhong

    ACS omega

    2020  Volume 5, Issue 30, Page(s) 19304–19311

    Abstract: The C-X bonds of organic compounds between group X and a saturated or unsaturated carbon atom differ in bond energy. To identify the causes of variation is of great significance in terms of bond nature understanding and bond energy estimation. In this ... ...

    Abstract The C-X bonds of organic compounds between group X and a saturated or unsaturated carbon atom differ in bond energy. To identify the causes of variation is of great significance in terms of bond nature understanding and bond energy estimation. In this paper, the electronegativity χ[X] of group X was calculated by the "valence electron equalized electronegativity" method. Then, χ[X] and the electronic effect constant of the substituent were taken as variables to establish equations for quantitative correlation between C(sp
    Language English
    Publishing date 2020-07-22
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.0c02964
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