Related Experiment Video
Updated: Jun 9, 2026
05:47
In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Predicted critical environmental concentrations for 500 pharmaceuticals.
Jerker Fick1, Richard H Lindberg, Mats Tysklind
1Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden. jerker.fick@chem.umu.se
Regulatory Toxicology and Pharmacology : RTP
|September 7, 2010
Summary
Environmental risk assessment for pharmaceuticals in surface waters is challenging. This study predicts critical environmental concentrations (CECs) for 500 drugs in fish, aiding in prioritizing environmental research and screening efforts.
Area of Science:
- Environmental Chemistry
- Ecotoxicology
- Pharmacology
Background:
- Pharmaceuticals are increasingly detected in surface waters globally, posing risks to aquatic life.
- Prioritizing environmental research on pharmaceuticals requires effective risk assessment strategies.
- Human drug potency data can inform potential effects on non-target wildlife, particularly fish.
Purpose of the Study:
- To predict the critical environmental concentration (CEC) for 500 pharmaceuticals in surface waters.
- To establish a method for assessing the potential for pharmacological interactions in fish.
- To provide a basis for prioritizing pharmaceutical screening and setting detection limits.
Main Methods:
- Calculated predicted CECs for 500 pharmaceuticals based on human potency data.
- Estimated bioconcentration factors (BCFs) in fish using drug lipophilicity.
- Assumed equivalent pharmacological activity between humans and fish for predictions.
Main Results:
- Predicted CECs for 500 pharmaceuticals, indicating surface water concentrations likely to cause pharmacological effects in fish.
- Demonstrated a method linking human drug data to potential aquatic organism effects.
- Identified pharmaceuticals that may pose risks at environmentally relevant concentrations.
Conclusions:
- Predicted CECs can serve as preliminary indicators for drug-induced pharmacological effects in fish.
- This approach aids in selecting pharmaceuticals for environmental screening and determining relevant detection limits.
- The study provides a valuable tool for managing pharmaceutical pollution in aquatic ecosystems.
Related Concept Videos
01:26Pharmaceutical Poisoning: Potential Scenarios
Pharmaceutical poisoning can occur through various channels, impacting an estimated 2 million hospitalized patients in the U.S. annually with serious adverse drug responses. These scenarios encompass both therapeutic uses, such as drug toxicity, where even standard dosages can lead to severe central nervous system depression, and non-therapeutic exposures, including accidental ingestion by children, and environmental and occupational exposures.Unintentional poisonings often involve exploratory...
01:23Drug Concentrations: Measurements
Drug concentration is the quantity of a drug present in a biological sample. Measuring drug amounts in biological samples allows the clinician to understand how a drug is absorbed, distributed, metabolized, and excreted. Samples can be obtained through invasive or non-invasive methods. Invasive techniques involve surgical or parenteral interventions to gather blood, cerebrospinal fluid, or tissue biopsy. Conversely, non-invasive approaches provide samples like urine, feces, and saliva.
Plasma —...
Plasma —...
01:01Dosage Regimens: Partial Pharmacokinetic Parameters
It is not uncommon for complete drug pharmacokinetic profiles to remain elusive in pharmacokinetics. This necessitates certain educated assumptions by pharmacokineticists to determine appropriate dosage regimens without comprehensive pharmacokinetic data from animal or human studies. One prevalent assumption is setting the bioavailability factor, denoted as F, to 1 or 100%. This assumption caters to the scenario where a drug doesn't achieve full systemic absorption, resulting in the patient...
01:15Drug Concentration Versus Time Correlation
The plasma drug concentration-time curve is a crucial tool in pharmacokinetics, representing the drug's concentration in plasma at different time intervals post-administration. This curve illustrates the drug's journey from absorption into the systemic circulation, distribution to body tissues, and eventual elimination through excretion or biotransformation.
Two pivotal parameters are the minimum effective concentration (MEC) and the minimum toxic concentration (MTC). The MEC is the lowest drug...
Two pivotal parameters are the minimum effective concentration (MEC) and the minimum toxic concentration (MTC). The MEC is the lowest drug...
01:15Impact of Pharmacokinetic–Pharmacodynamic Models: Regulatory Decisions
PK–PD modeling has significantly influenced FDA regulatory decisions, particularly drug approval, dosage optimization, and labeling. These models integrate pharmacokinetics (PK) and pharmacodynamics (PD) to predict drug behavior and effects, aiding in optimizing dosing regimens and enhancing the probability of clinical trial success.One notable example is Nesiritide (Natrecor®), a recombinant human brain natriuretic peptide for treating acute decompensated congestive heart failure (CHF).
01:15Pharmacodynamic Models: Linear Concentration–Effect Model
The linear concentration–effect model, underpinned by the principle that pharmacological effect (E) is directly proportional to plasma drug concentration (C), emerges as a pivotal simplification of the Emax model for conditions where C is significantly less than EC50. This model portrays a linear trajectory of the concentration–effect relationship when drug levels are markedly below the EC50 threshold.Despite its inherent assumption of continuous effect augmentation with increasing drug...