Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method

Publication date: Available online 11 November 2016 Source:Environmental Toxicology and Pharmacology Author(s): Alla P. Toropova, Andrey A. Toropov, Maria Raskova, Ivan Raska By optimization of so-called correlation weights of attributes of simplified molecular input-line entry system (SMILES) quantitative structure − activity relationships (QSAR) for toxicity towards Pimephales promelas are established. A new SMILES attribute has been utilized in this work. This attribute is a molecular descriptor, which reflects (i) presence of different kinds of bonds (double, triple, and stereo chemical bonds); (ii) presence of nitrogen, oxygen, sulphur, and phosphorus atoms; and (iii) presence of fluorine, chlorine, bromine, and iodine atoms. The statistical characteristics of the best model are the following: n=226, r2 =0.7630, RMSE=0.654 (training set); n=114, r2 =0.7024, RMSE=0.766 (calibration set); n=226, r2 =0.6292, RMSE=0.870 (validation set). A new criterion to select a preferable split into the training and validation sets are suggested and discussed. Graphical abstract
Source: Environmental Toxicology and Pharmacology - Category: Environmental Health Source Type: research

Related Links:

ConclusionsTreating physicians should include vascular malformations in differential diagnosis regarding bone tumors. A non-invasive angiographic method could be included in the preoperative work-up.
Source: Interdisciplinary Neurosurgery - Category: Neurosurgery Source Type: research
27 new pubmed citations were retrieved for your search. Click on the search hyperlink below to display the complete search results: Ann Oncol These pubmed results were generated on 2019/11/13PubMed comprises more than millions of citations for biomedical literature from MEDLINE, life science journals, and online books. Citations may include links to full-text content from PubMed Central and publisher web sites.
Source: Ann Oncol - Category: Cancer & Oncology Tags: Report Source Type: research
Publication date: February 2020Source: Journal of Experimental Child Psychology, Volume 190Author(s): Rachel C. Croce, Janet J. BoseovskiAbstractResearch indicates that children often show a positivity bias, or a tendency to favor positive information over negative information, in assessments of informant credibility in social and nonsocial situations. The current study investigated whether young children prioritize positive informant traits (i.e., nice vs. mean informant) as compared with positive speech content (i.e., positive vs. negative evaluation) in conflicting assessments of a work product. A total of 123 4- to 8-y...
Source: Journal of Experimental Child Psychology - Category: Child Development Source Type: research
This study investigates the following question: how does development – specifically socioeconomic and gender equity indicators – affect women’s share of enrollment in specific STEM and STEM-related fields? Merging two sources of national data, we leverage provincial census figures and institutional administrative data to estimate women's enrollment share in STEM as well as in specific fields (i.e., accounting, information technology, and health). Findings show women’s share of STEM and information technology majors is larger outside the capital. Further, socioeconomic development and urbanization in...
Source: International Journal of Educational Development - Category: Child Development Source Type: research
ConclusionsSocial media monitoring has potential for use in identifying individuals at-risk for substance abuse and those who may be perpetuating unhealthy substance use norms.
Source: Journal of Adolescence - Category: Child Development Source Type: research
Publication date: January–February 2020Source: Journal of Applied Developmental Psychology, Volume 66Author(s): Katharine Bailey, Nancie Im-BolterAbstractThe current study investigated contributors to social perspective taking during social problem solving in younger (M = 8.20, n = 111) and older (M = 12.05, n = 112) school-aged children. Results indicated a developmental progression in social perspective taking for different aspects of social problem solving. The findings suggest that social perspective taking is more difficult for some aspects of social problem solving than others. Moreover, syntact...
Source: Journal of Applied Developmental Psychology - Category: Child Development Source Type: research
Publication date: January 2020Source: Trends in Food Science &Technology, Volume 95Author(s): Ali Atamaleki, Mohsen Sadani, Amir Raoofi, Ali Miri, Saeed Gharibian Bajestani, Yadolah Fakhri, Zoha Heidarinejad, Amin Mousavi KhaneghahAbstractBackgroundThere is an increasing trend in the consumption of egg on a worldwide scale, however, it can be a source of potentially toxic elements (PTEs) which could threaten the health of consumers.Scope and approachThe related studies on the concentration of PTEs in eggs by databases including PubMed, Scopus, Web of Science and Embase in a global scale were retrieved and following met...
Source: Trends in Food Science and Technology - Category: Food Science Source Type: research
In conclusion, Germany shows itself to be only moderately prepared to accept cultured meat.
Source: Meat Science - Category: Food Science Source Type: research
The objective of this study was to investigate the levels of bioactive amines in eight fresh edible commercial mushrooms species. An ion-pair HPLC method with post-column derivatization with o-phthalaldehyde and fluorescence detection was fit for the purpose. Seven out of nine amines were present and levels varied among species. Spermidine was ubiquitous to mushrooms, with highest content in Black Shimeji (12.4 mg/100 g). The levels of spermidine in mushrooms classify them as high polyamines sources, which is valued due to its association with growth, health promotion and antioxidant properties. Agmatine was ...
Source: Journal of Food Composition and Analysis - Category: Food Science Source Type: research
Publication date: Available online 12 November 2019Source: Journal of Food Composition and AnalysisAuthor(s): Larissa São Bernardo Carvalho, Caroline Santos da Silva, Joaquim Araújo Nóbrega, Elane Santos Boa Morte, Daniele Cristina Muniz Batista Santos, Maria Graças Andrade KornAbstractThis paper presents the use of microwave induced plasma optical emission spectrometry (MIP OES) for food analysis. A method for determination of Cu, K, Mg, Mn, P, and Zn in instant soups by MIP OES with N2 plasma was developed. Sample preparation procedure consisted of microwave-assisted digestion with dilute nitr...
Source: Journal of Food Composition and Analysis - Category: Food Science Source Type: research
More News: Chemistry | Drugs & Pharmacology | Environmental Health | Statistics | Toxicology | Training | Universities & Medical Training