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1. Full name: Vu Van Dat 2. Sex: Male
3. Date of birth: 14/7/1980 4. Place of birth: Hai Duong
5. Admission decision number: Decision No. 445/QĐ-SĐH dated on 04/3/2011 by the Rector of VNU University of Science
6. Changes in academic process: Decision No. 5028/QĐ-SĐH dated on 29/12/2017 by the Rector of VNU University of Science for overing of course.
7. Official thesis title: “Study on Chemical Structure and estrogen activity (QSAR) of Bisphenol-A and Derivatives”
8. Major: Theoretical and Physical Chemistry 9. Code: 62 44 01 19
10. Supervisors: Assoc. Prof. Dr. Lê Kim Long and Prof. Dr. Lam Ngoc Thiem
11. Summary of the new findings of the thesis
- Built up the set of quantum structural parameters by computing based on the software of Gaussian 09.
- Based on MLR - Multiple Linear Regression and ANN – Artificial Neural Network it is evaluated the compacts of quantum structural parameters onto bioactivities of studied compounds. The particular set of parameters of C11, EHOMO, C3, µ, C13 and C6 is mostly influencing to estrogene activities of those compounds
- It is established an quantitative relationship of molecular structure and bioactivities of BPA and derivatives using method of Density Functional Theory and statistical mathematical methods (MLD and ANN). QSAR Models obtained have been well rebuilt, generalization and external prediction of high levels ( ).
- When halogen atoms linked to aromic carbon rings, it is increased in estrogen toxicology of molecules. The larger in polarity of C12 – C11 và C12 – C13 bonds or length in carbon chain in R1 and R2 the higher in toxicology of molecules. Presences of substituted groups those are different in electron attraction and repeltsion ability on C2 and C7 (or C4 and C9) of the ring have strongly increased estrogene activity of the molecule. However, that is opposite way in the case of alkyl groups added in since decreasing in molecular dipole moments.
- Designed new 6 compounds those are BPA derivative of BPS with lower estrogene activities than those of set of 23 compounds studied.
12. Practical applicability, if any:
Results obtained can be used for warning the harmful effects by BPA residue in all materials made from BPA and derivatives. Manufacturers should be considered in clearance any presence of BPA in their products with sign “BPA Free”.
13. Further research directions, if any
Working with experimental researchers to find out in details of relationship between single parameter to single bioactivity of BPA and derivatives.
14. Thesis-related publications:
Vu Van Dat, Le Kim Long (2015), “Study on the Chlorine Derivatives of Bisphenol A Structure from the Density Functional Theory Approach”, VNU Journal of Science: Natural Sciences and Technology, 31 (3), pp. 1 -8.
Vu Van Dat, Le Kim Long, Nguyen Hoang Trang (2016),” Study on the Structure Brome Derivatives of Bisphenol a: Density Functional Theory Approach”, VNU Journal of Science: Natural Sciences and Technology, 32 (1), pp. 38 -46.
Vu Van Dat, Lam Ngoc Thiem, Le Kim Long, Doan Van Phuc, Nguyen Hoang Trang, Nguyen Van Trang (2018), “A quantitative structure – activity relationship study on the estrogen activities of Bisphenol A analogs using computational chemistry methods and multiple linear regression technique”, VNU Journal of Science: Natural Sciences and Technology, 34 (3), pp. 1 -11.
Vu Van Dat, Le Kim Long, Doan Van Phuc, Nguyen Hoang Trang, Nguyen Van Trang, Nguyen Thi Thu Ha (2019), “Predicting the estrogen activities of Bisphenol A and its analogs using theory of quantum chemistry and artificial neural networks”, Journal of Chemistry and Chemical Technology, Russian (has registered No. 5933, the review of the material has been completed, accepted for publication in 2019.
Vu Van Dat, Lam Ngoc Thiem, Le Kim Long, Doan Van Phuc, Nguyen Hoang Trang, Nguyen Van Trang (2019), “QSAR analysis of the Estrogen activities of Bisphenol A analogs using multiple linear regression and artificial neural network”, VNU Journal of Science: Natural Sciences and Technology, accepted for publication in 2019.
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