Hoejer Holmgren, Karin published the artcileRoute Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening, Safety of 1,2-Bis(2-chloroethyl)disulfane, the publication is Analytical Chemistry (Washington, DC, United States) (2021), 93(11), 4850-4858, database is CAplus and MEDLINE.
Route determination of sulfur mustard was accomplished through comprehensive nontargeted screening of chem. attribution signatures. Sulfur mustard samples prepared via 11 different synthetic routes were analyzed using gas chromatog./high-resolution mass spectrometry. A large number of compounds were detected, and multivariate data anal. of the mass spectrometric results enabled the discovery of route-specific signature profiles. The performance of two supervised machine learning algorithms for retrospective synthetic route attribution, orthogonal partial least squares discriminant anal. (OPLS-DA) and random forest (RF), were compared using external test sets. Complete classification accuracy was achieved for test set samples (2/2 and 9/9) by using classification models to resolve the one-step routes starting from ethylene and the thiodiglycol chlorination methods used in the two-step routes. Retrospective determination of initial thiodiglycol synthesis methods in sulfur mustard samples, following chlorination, was more difficult. Nevertheless, the large number of markers detected using the nontargeted methodol. enabled correct assignment of 5/9 test set samples using OPLS-DA and 8/9 using RF. RF was also used to construct an 11-class model with a total classification accuracy of 10/11. The developed methods were further evaluated by classifying sulfur mustard spiked into soil and textile matrix samples. Due to matrix effects and the low spiking level (0.05% weight/weight), route determination was more challenging in these cases. Nevertheless, acceptable classification performance was achieved during external test set validation: chlorination methods were correctly classified for 12/18 and 11/15 in spiked soil and textile samples, resp.
Analytical Chemistry (Washington, DC, United States) published new progress about 1002-41-1. 1002-41-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 1,2-Bis(2-chloroethyl)disulfane, and the molecular formula is C4H8Cl2S2, Safety of 1,2-Bis(2-chloroethyl)disulfane.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics