Fish Toxicant Database

CHEMICAL HEADINGSDefinitions and column headers       
Chemical name The unique IUPAC name for specific compound
CAS # The unique Chemical Abstract Service number for specific compound
Formula The relative proportion of elements present in specific chemical
SMILES The unique simplified molecular-input line-entry system (SMILES) for specific compound
Molecular weight The average mass of one molecule of specific compound normalized to one-twelfth of a carbon-12 atom
Water Solubility (mg/L) The reported solubility for specific compound in milligrams per liter (mg/L).
Log D pH 7.5 The octanol-water distribution coefficient with the ratio of ionic forms for a specific compound at pH of 7.5
Polar surface area (Å2) The surface are of a molecule which relates to the sum of all polar atoms (oxygen, nitrogen, phosphorus, sulfur). This value has been correlated to the molecules potential to passively transport thorough cell membranes
Rotatable bonds The number of chemical bonds that freely rotate around the central atom. Most single bonded carbon atoms have at least one rotatable bond. Two exclusion do occur: 1) a carbon bonded to a non-terminal heavy atom, and 2) an amide bond (C-N) due to the high rotational energy barrier (as described by F. Veber, SR Johnson, HY Cheng, BR Smith, KW Ward, and KD Kopple, Molecular properties that influence the oral bioavailability of drug candidates, J. Med. Chem., 2002, 45, 2615-2623)
NIH log Kow The octanol water partition coefficient. This is the measured ratio of a specific chemical concentration in the octanol phase to the concentration in the aqueous phase
Log P The same as the log Kow, except this value is calculated using different models. Some model are: the EPA’s experimental value adjusted method, the Moriguchi octanol-water partition coeff, and the Ghose-Crippen octanol-water partition coefficient
Molecular polarizability (Å3) The tendency for a specific compound to have an induced partial charge. Calculation base on the work of Miller and Savchik (KJ Miller, JA Savchik, A new empirical method to calculate average molecular polarizabilities, J Am. Chem. Soc., 1979, 101, 7206-7213
Solvent surface area (Å3) The solvent surface area represents the distance between a solvent molecule (usually water) and the Van der Waals surface of a specific compound. FM Richards, Areas, volumes, packing, and protein structure, Annual Review of Biophysics and Bioengineering, 1977, 6, 151-176
Pi energy (β) The pi electron density calculated from the Hückel’s molecular orbital method
Molar refractivity (cm3/mole) The combined effect of molecular volume and polarity, which influences biological receptor sites. VN Viswanadhan, AK Ghose, GR Revankar, RK Robins, J. Chem. Inf. Comput. Sci., 1989, 29, 163-172
Dreiding energy (kcal/mole) The lowest energy stable three dimensional conformation based on the Dreiding force field
Volume (Å3) The Van der Waals volume based on the dreiding energy force field lowest energy stable conformation of specific compound
Minimum projection area (Å3) The radius of the minimal projection for the dreiding energy force field lowest energy stable conformation of specific compound
Maximum projection area (Å3) The radius of the maximum projection for the dreiding energy force field lowest energy stable conformation of specific compound
Minimum Z axis (Å) The minimum interval the compound extends from the minimum projection based on the lowest energy 3 dimensional stable conformation of a specific compound
Maximum Z axis (Å) The maximum interval the compound extends from the maximum projection based on the lowest energy 3 dimensional stable conformation of a specific compound
Topological Indices These indices are derived from chemical graph theory. The graphs describe the topology of three dimensional molecules in two dimensional space. Atoms in the molecule are represented as nodes. The distance between atoms are referred to as edges (also as arcs or lines).
Platt index sum of the edge degrees. JR Platt, Influence of neighbor bonds on additive bond properties in paraffins, J Chem Phys, 1947, 15, 419
Randic index This indices is closely related to the boiling point of a compound. M Randic, Characterization of molecular branching, J Am Chem, 1975, 97(23), 6609
Balaban index at Balaban, Distance connectivity index, Chem Phys Lett, 1982, 89, 399
Harary index used for predicting henry’s law. Plavšić, D.; Nikolić, S.; Trinajstić, N.; and Mihalić, Z. "On the Harary Index for the Characterization of Chemical Graphs." J. Math. Chem. 12, 235-250, 1993
Wiener index also called the path number. This indices is used to predict binding energy for protein-ligand complexes. Wiener, H. "Influence of Interatomic Forces on Paraffin Properties." J. Chem. Phys. 15, 766, 1947
Hyper wiener index used for predicting physio-chemical properties of organic molecules. XH Li, JJ Lin, The overall hyper-Wiener index, JOMC, 2003, 33(2), 81
Wiener polarity index TheWiener polarity index WP (G) of a graph G is the number of unorderedpairs of vertices {u, v} of G such that the distance of u and v is equal to 3. Liu, Muhuo, and Bolian Liu. "On the Wiener polarity index." MATCH Commun. Math. Comput. Chem 66, no. 1 (2011): 293-304
Szeged index this indices has been used to predict Log P. Khadikar, P.V., Deshpande, N.V., Kale, P.P., Dobrynin, A., Gutman, I., Dömötör, G, J. Chem. Inf. Model, 1995, 35(3), 547
RESEARCH HEADINGSShow chemical headings       
common name At least one common or product name for specific compound.
chemical name The unique IUPAC name for specific compound.
cas # The unique Chemical Abstract Service number for specific compound.
formulation The chemical used is either the active ingredient or a formulation of active ingredient and chemical carrier (i.e. Prenfish has a list of chemicals that make up the formulation, in addition to the 5% rotenone).
lc50 The reported LC50 value in micrograms per liter..
time The number of hours the fish were observed during the toxicity trial.
life stage The size or age of the fish used in the toxicity trial.
test type Either static or flow through.
water temp If reported, the temperature measured during the toxicity trial.
water ph If reported, the pH of the water used during the toxicity trial.
purity Reported as either a % value or a grade. Technical indicates that the purity is between 70 – 95%, analytical indicates purity of at least 97.5%.
data citation The full citation for the reported toxicity data.
journal The journal where the reported toxicity data can be found.
epa citation The EPA citation number, each publication reported to the EPA is assigned a unique reference number.