Von Ohe, Peter C. published the artcileStructural Alerts-A New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay, SDS of cas: 6972-05-0, the publication is Chemical Research in Toxicology (2005), 18(3), 536-555, database is CAplus and MEDLINE.
Quant. and qual. structure-activity relationships (QSARs) have a great potential to support the risk assessment of chems., provided there are tools available that allow evaluation of the suitability of QSARs for the compounds of interest. In this context, a pragmatic approach is to discriminate excess toxicity from narcotic effect levels, because the latter can be estimated from QSARs and thus have a low priority for exptl. testing. To develop a resp. scheme for the acute daphnid toxicity as one of the primary ecotoxicol. endpoints, 1067 acute toxicity data entries for 380 chems. involving the daphnid species Daphnia magna were taken from the online literature, and quality checks such as water solubility were employed to eliminate apparently odd data entries. For 36 known narcotics with LC50 values referring to D. magna, a reference baseline QSAR is derived. Compounds with LC50 values above a certain threshold defined relative to their predicted baseline toxicity are classified as exerting excess toxicity. Three simple discrimination schemes are presented that enable the identification of excess toxicity from structural alerts based on the presence or absence of certain heteroatoms and their chem. functionality. Moreover, a two-step classification approach is introduced that enables a prioritization of organic compounds with respect to their need for exptl. testing. The discussion includes reaction mechanisms that may explain the association of structural alerts with excess toxicity, a comparison with predictions derived from mode of action-based classification schemes, and a statistical anal. of the discrimination performance in terms of detailed contingency table statistics.
Chemical Research in Toxicology published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C4H10O2, SDS of cas: 6972-05-0.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia