Moosus, M.’s team published research in SAR and QSAR in Environmental Research in 22 | CAS: 6972-05-0

SAR and QSAR in Environmental Research 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, COA of Formula: C3H8N2S.

Moosus, M. published the artcileQuantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors, COA of Formula: C3H8N2S, the publication is SAR and QSAR in Environmental Research (2011), 22(7-8), 757-774, database is CAplus and MEDLINE.

Quant. structure-activity relationship anal. and estimation of toxicol. effects at lower-mid trophic levels provide first aid means to understand the toxicity of chems. Daphnia magna serves as a good starting point for such toxicity studies and is also recognized for regulatory use in estimating the risk of chems. The ECOTOX database was queried and analyzed for available data and a homogeneous subset of 253 compounds for the endpoint LC50 48 h was established. A four-parameter quant. structure-activity relationship was derived (coefficient of determination, r2 = 0.740) for half of the compounds and internally validated (leave-one-out cross-validated coefficient of determination, r2cv = 0.714; leave-many-out coefficient of determination, r2LMO = 0.738). External validation was carried out with the remaining half of the compounds (coefficient of determination for external validation, r2ext = 0.634). Two of the descriptors in the model (log P, average bonding information content) capture the structural characteristics describing penetration through bio-membranes. Another two descriptors (energy of HOMO, weighted partial neg. surface area) capture the electronic structural characteristics describing the interaction between the chem. and its hypothetic target in the cell. The applicability domain was subsequently analyzed and discussed.

SAR and QSAR in Environmental Research 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, COA of Formula: C3H8N2S.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia