Kar, Supratik published the artcileQSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors, SDS of cas: 6972-05-0, the publication is Journal of Hazardous Materials (2010), 177(1-3), 344-351, database is CAplus and MEDLINE.
One of the major economic alternatives to exptl. toxicity testing is the use of quant. structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chems. for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topol. and information content indexes) descriptors along with physicochem. parameter log K o/w (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less neg. charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chems. The developed model may be used for prediction of toxicity, safety and risk assessment of chems. to achieve better ecotoxicol. management and prevent adverse health consequences.
Journal of Hazardous Materials 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 C3H8N2S, SDS of cas: 6972-05-0.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia