QSAR Models for the Prediction of Dietary Biomagnification Factor in Fish

Autor: Linda Bertato, Nicola Chirico, Ester Papa

Publikováno v: Toxics, Vol 11, Iss 3, p 209 (2023)

Xenobiotics released in the environment can be taken up by aquatic and terrestrial organisms and can accumulate at higher concentrations through the trophic chain. Bioaccumulation is therefore one of the PBT properties that authorities require to ass

Externí odkaz: https://doaj.org/article/9e789c7ace874c58b81436139b2bf39a

Aquatic toxicity prediction of diverse pesticides on two algal species using QSTR modeling approach

Autor: Purusottam Banjare, Jagadish Singh, Ester Papa, Partha Pratim Roy

Publikováno v: Environmental Science and Pollution Research. 30:10599-10612

With the aim of identification of toxic nature of the diverse pesticides on the aquatic compartment, a large dataset of pesticides (n = 325) with experimental toxicity data on two algal test species (Pseudokirchneriella subcapitata (PS) (synonym: Rap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8438cdd0ba918d73cdcc81516729eaba
https://doi.org/10.1007/s11356-022-22635-3

QSARINS ‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity

Autor: Paola Gramatica, Linda Bertato, Ester Papa, Nicola Chirico, Alessandro Sangion, Ilaria Casartelli

Publikováno v: Journal of Computational Chemistry

The new software QSARINS‐Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS‐che

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d319945f65f5751a84171baf16c5a897
https://doi.org/10.1002/jcc.26551

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Autor: Geven Piir, Paola Gramatica, Vinicius M. Alves, Uko Maran, Xianliang Qiao, Michel Petitjean, Christopher M. Grulke, Karl-Werner Schramm, Giuseppe Felice Mangiatordi, Antony J. Williams, Barun Bhhatarai, Sherif Farag, Alexey V. Zakharov, Chetan Rupakheti, Emilio Benfenati, Weida Tong, Chandrabose Selvaraj, Eva Bay Wedebye, Fang Bai, Sugunadevi Sakkiah, Nicole Kleinstreuer, Ann M. Richard, Orazio Nicolotti, Huixiao Hong, George Van Den Driessche, Ilya A. Balabin, Eugene N. Muratov, Imran Shah, Ulf Norinder, Jiazhong Li, Huanxiang Liu, Viviana Consonni, Igor V. Tetko, Pavel V. Pogodin, Ruili Huang, Ester Papa, Ahmed Abdelaziz, Dragos Horvath, Alexandre Varnek, Patricia Ruiz, Carolina Horta Andrade, Domenico Alberga, Ziye Zheng, Roberto Todeschini, Daniela Trisciuzzi, Nina Jeliazkova, Xuehua Li, Dac-Trung Nguyen, Gilles Marcou, Zhongyu Wang, Kamel Mansouri, Alexander Tropsha, Yun Tang, Alessandro Sangion, Todd M. Martin, Xin Hu, Scott Boyer, Hongbin Xie, Serena Manganelli, Richard S. Judson, Nikolai Georgiev Nikolov, Jingwen Chen, Denis Fourches, Vladimir Poroikov, Alfonso T. García-Sosa, Alessandra Roncaglioni, Davide Ballabio, Patrik L. Andersson, Sulev Sild, Francesca Grisoni, Lixia Sun, Olivier Taboureau

Publikováno v: Environmental Health Perspectives
Mansouri, K, Kleinstreuer, N, Abdelaziz, A M, Alberga, D, Alves, V M, Andersson, P L, Andrade, C H, Bai, F, Balabin, I, Ballabio, D, Benfenati, E, Bhhatarai, B, Boyer, S, Chen, J, Consonni, V, Farag, S, Fourches, D, García-Sosa, A T, Gramatica, P, Grisoni, F, Grulke, C M, Hong, H, Horvath, D, Hu, X, Huang, R, Jeliazkova, N, Li, J, Li, X, Liu, H, Manganelli, S, Mangiatordi, G F, Maran, U, Marcou, G, Martin, T, Muratov, E, Nguyen, D-T, Nicolotti, O, Nikolov, N G, Norinder, U, Papa, E, Petitjean, M, Piir, G, Pogodin, P, Poroikov, V, Qiao, X, Richard, A M, Roncaglioni, A, Ruiz, P, Rupakheti, C, Sakkiah, S, Sangion, A, Schramm, K-W, Selvaraj, C, Shah, I, Sild, S, Sun, L, Taboureau, O, Tang, Y, Tetko, I V, Todeschini, R, Tong, W, Trisciuzzi, D, Tropsha, A, Van Den Driessche, G, Varnek, A, Wang, Z, Wedebye, E B, Williams, A J, Xie, H, Zakharov, A V, Zheng, Z & Judson, R S 2020, ' CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity ', Environmental Health Perspectives, vol. 128, no. 2, 027002 . https://doi.org/10.1289/ehp5580
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2020, 128 (2), pp.027002. ⟨10.1289/EHP5580⟩

Background:Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect of EDCs causing adverse health effects in humans and wildlife has led

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7005b1d9a5d2e302730cc73ba1c96554
http://europepmc.org/articles/PMC7064318

Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure

Autor: Paola Gramatica, Alessandro Sangion, Olivier Taboureau, Ester Papa

Publikováno v: International Journal of Quantitative Structure-Property Relationships. 3:49-60

In this article, Quantitative Structure Activity Relationships (QSAR) were generated to link the structure of over 120 heterogeneous drugs to rat hepatotoxicity. Existing studies, performed on the same data set, could not highlight relevant structure

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be3e9d8a805e59c6b020b9c0a83eddd2
https://doi.org/10.4018/ijqspr.2018070104