On October 1, 2013, Pizzo, Fabiola; Lombardo, Anna; Manganaro, Alberto; Benfenati, Emilio published an article.Application of 4719-04-4 The title of the article was In silico models for predicting ready biodegradability under REACH: A comparative study. And the article contained the following:
REACH legislation (registration evaluation authorization and restriction of chems.) is an European law to raise the human protection level and environmental health. Under REACH, all manufactured or imported chems. of >1 ton/yr must be evaluated for their ready biodegradability. Ready biodegradability is also used as a screening test for persistent, bioaccumulative, and toxic substances. REACH encourages the use of non-testing methods, e.g.,quant. structure-activity relationship (QSAR) models, to save money and time and reduce the number of animals used for scientific purposes. Some QSAR models are available to predict ready biodegradability. A 722 compound dataset was used to test 4 models: VEGA, TOPKAT, BIOWIN 5 and 6, and START; their performance was compared based on the parameters: accuracy, sensitivity, specificity, and Matthew correlation coefficient Performance was analyzed from different viewpoints. A first calculation was done on the entire dataset; VEGA and TOPKAT had the best accuracy (88% and 87%, resp.). Then compounds inside and outside the training set were considered; BIOWIN 6 and 5 had the best results for accuracy (81%) outside the training set. Another anal. examined the applicability domain (AD); VEGA had the highest value for compounds inside the AD for all parameters considered. Compounds outside the training set and in the model AD were considered to assess predictive ability; VEGA had the best accuracy results (99%) for this group of chems. Generally, the START model had poor results. Since BIOWIN, TOPKAT, and VEGA models performed well, they may be used to predict ready biodegradability. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Application of 4719-04-4
The Article related to in silico modeling chem ready biodegradability prediction, registration evaluation authorization restriction of chem legislation europe, safety testing manufactured imported chem europe, human environmental safety manufactured imported chem europe, biowin start topkat vega chem ready biodegradability model, in silico methods, miti test, qsar and other aspects.Application of 4719-04-4
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts