Ruiz, Patricia published the artcilePrediction of acute mammalian toxicity using QSAR methods: a case study of Sulfur Mustard and its breakdown products, Application In Synthesis of 1002-41-1, the publication is Molecules (2012), 8982-9001, database is CAplus and MEDLINE.
Predicting toxicity quant., using Quant. Structure Activity Relationships (QSAR), has matured over recent years to the point that the predictions can be used to help identify missing comparison values in a substance’s database. In this manuscript we investigate using the LD that kills 50% of a test population (the LD50) for determining relative toxicity of a number of substances. In general, the smaller the LD50 value, the more toxic the chem., and the larger the LD50 value, the lower the toxicity. When systemic toxicity and other specific toxicity data are unavailable for the chem.(s) of interest, during emergency responses, LD50 values may be employed to determine the relative toxicity of a series of chems. In the present study, a group of chem. warfare agents and their breakdown products were evaluated using 4 available rat oral QSAR LD50 models. The QSAR anal. shows that the breakdown products of Sulfur Mustard (HD) are predicted to be less toxic than the parent compound as well as other known breakdown products that have known toxicities. The QSAR estimated break down products LD50 values ranged from 299 mg/kg to 5,764 mg/kg. This evaluation allows for the ranking and toxicity estimation of compounds for which little toxicity information existed; thus leading to better risk decision making in the field.
Molecules 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, Application In Synthesis of 1002-41-1.
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