Assessing the Validity of QSARs for Ready Biodegradability of Chemicals: An Applicability Domain Perspective

2014 ◽  
Vol 10 (2) ◽  
pp. 137-147 ◽  
Author(s):  
Faizan Sahigara ◽  
Davide Ballabio ◽  
Roberto Todeschini ◽  
Viviana Consonni
Keyword(s):  
Applicability Domain ◽  
Ready Biodegradability

scholarly journals QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

2009 ◽  
Vol 7 (4) ◽  
pp. 846-856 ◽  
Author(s):  
Andrey Toropov ◽  
Alla Toropova ◽  
Emilio Benfenati
Keyword(s):  
Partition Coefficient ◽  
Organometallic Compounds ◽  
Applicability Domain ◽  
Training Set ◽  
Input Line ◽  
Test Set ◽  
Water Partition Coefficient ◽  
Definition Of

AbstractUsually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed.

Biodegradation studies as an important way to estimate the environmental fate of chemicals

1999 ◽  
Vol 39 (10-11) ◽  
pp. 375-382
Author(s):  
Andreja Žgajnar Gotvajn ◽  
Jana Zagorc-Končan
Keyword(s):  
Surface Waters ◽  
Natural Waters ◽  
Environmental Fate ◽  
Standard Test ◽  
Screening Tests ◽  
Natural Systems ◽  
Additional Information ◽  
Assessment Tests ◽  
Ready Biodegradability ◽  
Biodegradability Assessment

Biodegradation is confirmed as an important mechanism of organic chemicals removal in natural systems. Estimation of biodegradability of chemicals which reach the aquatic environment in significant or even negligible quantities is necessary in assessing the entire hazard associated with their use. The aim of our study was to compare the standardized ready biodegradability assessment test (closed bottle test) and its modifications, employing the basic agreements on test principles of simulation of biodegradation in surface waters, yet no official standard method has been adopted. The standard test was modified using various natural river waters and a variety of nutrient conditions and microbial species trying to simulate the natural environment in the simplified way. Tests were performed with two compounds with different ability to degrade. Experiments indicate that predictability of biodegradation obtained by ready biodegradability assessment tests for surface waters in many cases is not reliable, because of different conditions, which may prevail in surface waters over time and affect biodegradation. However, the use of natural waters in screening tests assures additional information on fate of chemicals in rivers and lakes.

Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test

Chemosphere ◽  
1999 ◽  
Vol 38 (6) ◽  
pp. 1409-1417 ◽  
Author(s):  
E. Rorije ◽  
H. Loonen ◽  
M. Müller ◽  
G. Klopman ◽  
W.J.G.M. Peijnenburg
Keyword(s):  
Ready Biodegradability

scholarly journals A unified approach to the applicability domain problem of QSAR models

2010 ◽  
Vol 2 (S1) ◽  
Author(s):  
Dragos Horvath ◽  
Gilles Marcou ◽  
Alexandre Varnek
Keyword(s):  
Applicability Domain ◽  
Unified Approach ◽  
Qsar Models

Ligand‐based Activity Cliff Prediction Models with Applicability Domain

2020 ◽  
Vol 39 (12) ◽  
pp. 2000103
Author(s):  
Shunsuke Tamura ◽  
Tomoyuki Miyao ◽  
Kimito Funatsu
Keyword(s):  
Prediction Models ◽  
Applicability Domain ◽  
Activity Cliff

Assessment of the Ready Biodegradability of Bisphenol A

2001 ◽  
Vol 67 (1) ◽  
pp. 106-112 ◽  
Author(s):  
R. J. West ◽  
P. A. Goodwin ◽  
G. M. Klecka
Keyword(s):  
Bisphenol A ◽  
Ready Biodegradability

scholarly journals Predicting skin sensitizers with confidence — Using conformal prediction to determine applicability domain of GARD

2018 ◽  
Vol 48 ◽  
pp. 179-187 ◽  
Author(s):  
Andy Forreryd ◽  
Ulf Norinder ◽  
Tim Lindberg ◽  
Malin Lindstedt
Keyword(s):  
Applicability Domain ◽  
Conformal Prediction
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