A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework

OG Mekenyan, SD Dimitrov, TS Pavlov… - Current …, 2004 - ingentaconnect.com
Designing biologically active chemicals and managing their risks requires a holistic
perspective on the chemical-biological interactions that form the basis of selective toxicity. The …

Measuring and estimating the bioconcentration factor of chemicals in fish

GD Veith, DL DeFoe… - Journal of the Fisheries …, 1979 - cdnsciencepub.com
A method of estimating the bioconcentration factor of organic chemicals in fathead minnows
(Pimephales promelas) is described. Water at 25 C was intermittently dosed with the …

Using chemical categories to fill data gaps in hazard assessment

K Van Leeuwen, TW Schultz, T Henry… - SAR and QSAR in …, 2009 - Taylor & Francis
Hazard assessments of chemicals have been limited by the availability of test data and the
time needed to evaluate the test data. While available data may be inadequate for the …

Bioconcentration potential predictions based on molecular attributes–an early warning approach for chemicals found in humans, birds, fish and wildlife

SD Dimitrov, NC Dimitrova, JD Walker… - QSAR & …, 2003 - Wiley Online Library
The bioaccumulation potential of chemicals is used to indicate when chemicals are likely to
contaminate fish, birds and other wildlife, and humans. Together with knowledge of the …

Rules for distinguishing toxicants that cause type I and type II narcosis syndromes.

GD Veith, SJ Broderius - Environmental Health Perspectives, 1990 - ehp.niehs.nih.gov
Narcosis is a nonspecific reversible state of arrested activity of protoplasmic structures caused
by a wide variety of organic chemicals. The vast majority of industrial organic chemicals …

Topological indices: their nature, mutual relatedness, and applications

SC Basak, VR Magnuson, GJ Niemi, RR Regal… - Mathematical …, 1987 - Elsevier
During the last two decades a large number of numerical graph invariants (topological
indices) have been defined and used for correlation analysis in theoretical chemistry, …

A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity

TW Schultz, RE Carlson, MTD Cronin… - SAR and QSAR in …, 2006 - Taylor & Francis
Although the literature is replete with QSAR models developed for many toxic effects caused
by reversible chemical interactions, the development of QSARs for the toxic effects of …

Predicting bioconcentration factors of highly hydrophobic chemicals. Effects of molecular size

SD Dimitrov, NC Dimitrova, JD Walker… - Pure and Applied …, 2002 - degruyter.com
The bioconcentration factor (BCF) is a parameter that describes the ability of chemicals to
concentrate in aquatic organisms. Traditionally, it is modeled by the log–log quantitative …

QSARs for photoinduced toxicity: I. Acute lethality of polycyclic aromatic hydrocarbons to Daphnia magna

OG Mekenyan, GT Ankley, GD Veith, DJ Call - Chemosphere, 1994 - Elsevier
Research with a variety of aquatic species has shown that while polycyclic aromatic
hydrocarbons (PAHs) are generally not acutely toxic in conventional laboratory tests, many are …

A rapid method for estimating log P for organic chemicals

GD Veith, NM Austin, RT Morris - Water Research, 1979 - Elsevier
The logarithm of the retention time (log RT) of organic chemicals on a permanently bonded (C-18)
reverse-phase high-pressure liquid chromatography system is shown to be linearly …