International Journal of Chemical and Biochemical Sciences (ISSN 2226-9614)[/vc_column_text][/vc_column][/vc_row]
VOLUME 25(19) (2024)
Theoretical I.R Spectroscopy Confirmation of 2, 4- Dibromo Aniline and its Possible Toxicity Effects in Dye Shampoos
Muhammad Aziz1*, Nazima Yousaf Khan1, Kanwal Rasheed2
1Institute of Biochemistry University of Balochistan, Quetta, Pakistan
2Department of Chemistry, COMSATS University ISL, Lahore Campus, Pak istan
Abstract
The aim of this pilot study is to retrieve structural information through theoretical methods and highlight infrared (I.R) spectrophotometric confirmation of 2,4dibromoaniline/benzene, which used in hair dye manufacture sector. Density function theory approach with the assistance of computational simulating is used. In the next step its possible toxicity effects on human skin calculated through QSAR (Quantitative structure–activity relationship modelling) method. Four different types of cell lines applied to calculate three different oral toxicity predictions. The aforementioned aniline is belong to class 4 according to Globally Harmonised System. After obtaining theoretical results, we will able to suggest that the mentioned molecule is not suitable for cosmetic and food items manufacturing. The I.R spectrogram of 1, 2, 4 tri substrate results are compiled in a comprehensive way to conform structure. Toxicity results of mentioned organic precursor molecule is not acceptable for humans use.
Keywords: Virtual calculation, 2, 4di bromo benzene amine, dermal toxicity aniline.
Full length article – PDF *Corresponding Author, e-mail: aziz1sh@hotmail.com Doi # https://doi.org/10.62877/115-IJCBS-24-25-19-115