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Updated: Feb 7, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
[Analysis of Endocrine Disruptor: Triphenyltin Chloride with Raman Spectroscopy]
Abstract:
Triphenyltin Chloride (TPhT) is one of the only two kinds of metal compounds known in the endocrine disruptors. TPhT is widely used in industry, agriculture and transportation fields, which can cause great impact on soil, marine and inland freshwater environment. This experiment collects the Raman signal of TPhT standard powders by applying laser confocal Raman spectroscopy to explore the feasibility of the method and to acquire optimized parameters. In this paper, we combined the application of laser confocal Raman spectroscopy with TPhT physical property. Due to different functional groups of TPhT molecules shows different vibration modes, the Raman spectra was divided into three wavenumber areas(1 500~3 200, 900~1 500 and 100~900 cm-1) to attribute and analyze their assignments of the Raman peaks, obtaining the characteristics of TPhT vibration modes and the corresponding characteristic peaks. Finally, a standard Raman spectra library was established with the spectral range between 100~3 200 cm-1. The results showed that the Raman spectra with high signal-to-noise ratio can be obtained in a short time when the laser power options decayed to 0.5% of the original power (500 mW) after 10s exposure and 2 times integration. Strong Raman signals observed in the Raman spectroscopy at 212, 332, 657, 997 and 1 577 cm-1 could be used as the characteristic peaks of TPhT in Raman detection. Otherwise, the co-occurrence of the Raman peaks at 657 and 997 cm-1 can be considered as the presence of TPhT in complex environmental samples. Experimental results are given to identify the presence of TPhT. The results would be used to identify the presence of TPhT residual in real environmental samples, which provide a theoretical basis and data base on Raman spectroscopy.
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