Towards an improved understanding of processes controlling absorption efficiency and biomagnification of organic chemicals by fish

Quantitative Structure–Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical

“…In addition, the following statistical characteristics of the validation set are recommended to determine the acceptable error of the future predictions: (1) correlation coefficient R 2 between the predicted and observed activities with R 2 > 0.6; (2) coefficients of determination (predicted vs observed activities R 0 2 , and observed vs predicted activities R 0 ′2 ) with (( R 2 – R 0 2 )/ R 2 ) < 0.1 or (( R 2 – R 0 ′2 )/ R 2 ) < 0.1; (3) the slopes m and m ′ of the regression lines proposed by Golbraikh and Tropsha with 0.85 ≤ m ≤ 1.15 or 0.85 ≤ m ′ ≤ 1.15. − The calculations of these four statistical parameters (i.e., R 0 2 , R 0 ′2 , m , and m ′) are detailed in Table S6. In addition, average absolute model bias (AMB) was used to evaluate the predictive power of the developed QSAR model. , This metric describes the directionality and derivation of the predicted k SO 4 •– from the observed k SO 4 •– , and is calculated as follows: where k pred and k obs are predicted and observed k SO 4 •– , respectively; n is the number of observations.…”

“…In addition, average absolute model bias (AMB) was used to evaluate the predictive power of the developed QSAR model. 64,65 This metric describes the directionality and derivation of the predicted k SO 4…”

No measurable “cleaning” of polychlorinated biphenyls from Rainbow Trout in a 9 week depuration study with dietary exposure to 40% polyethylene microspheres

“…The Arnot and Gobas model 30 that we used includes kinetic limits on the transfer of chemicals between the GIT and the body of the sh, but assumes equilibrium partitioning within the sh and within the GIT. Physiologically based pharmacokinetic models for sh suggest that the time-scale for mobilization of hydrophobic organic chemicals similar to PCBs out of storage lipids is on the order of 5 to 10 days 41,42 which is faster than the 63 day duration of our experiment, and thus does not provide support for the idea that kinetic limitations within the sh were the source of the discrepancy. On the other hand, PCBs require several weeks to reach equilibrium partitioning between polyethylene and water, 35 and the gut passage time for food in rainbow trout is less than 5 days.…”

Quantitative structure–activity relationships for the reaction kinetics of trace organic contaminants with one-electron oxidants

“…For example, the average absolute model bias (AMB) signies the predictive power of the developed QSARs (smaller indicates better predictivity), which is calculated by averaging the absolute deviation between the predicted and observed k values. 92 The AMB of the QSAR for the oxidation of TrOCs by SO 4 c − developed by Xiao et al is 0.73, 34 while that of the developed in this study is 0.55 (details in ESI, Table S2 †). QSARs for CO 3 c − with phenols and alkoxy benzenes were newly developed.…”