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CHEMICAL HEADINGSDefinitions and column headers
HEADING	DESCRIPTION

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

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RESEARCH HEADINGSShow chemical headings
HEADING	DESCRIPTION

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.

Introduction The purpose of this database is to provide data linking chemical information to reported fish toxicity data. The combination of chemical information, such as molecular weight, with the fish toxicity leads to the use of quantitative structure-activity relationships (QSARs). QSARs can be used to predict the estimated toxicity (or biological effects) of new chemicals when compared to similar chemicals with known toxic effects. The initial funding for this project has been provided by the Great Lakes Restoration Initiative. This database is not a comprehensive assessment of a specific chemical, but the database does incorporate the toxicity of specific chemicals to fish. Additionally information about fish species can be found at the Integrated Taxonomic Information System website. Additional information about the chemicals can be found at the NIH TOXNET Hazardous Substances Data Bank website.

Fish toxicant database functions
View species	By clicking this label, specific fish species can be selected. The selection of a specific species will display the toxicity data reported for that species. Selecting a species will display all citation(s) available on the particular species. The toxicity results can be combined with the chemical information in this database to create QSARs models. These QSARs have the potential to limit the total number of animals used in the development of new toxicants for the control of invasive species.
View chemicals list	By clicking this label, specific chemicals can be selected. Selecting a chemical will display a list of fish species tested on this chemical. All citation available on particular chemical of interest are also provided.
Show chemical headings	Clicking this option shows the definitions for each column header within the chemical information table. Included in this are the chemical descriptors: common name, chemical IUPAC (International Union of Pure and Applied Chemists) name, CAS # (Chemical Abstract Service Number), smiles, water solubility, formula, molecular weight, hydrogen bond donor and acceptors, polar surface, and rotatable bonds.
Definitions and column headers	Clicking this option shows the definitions for each column header within the citation information table. Included in this list are: the chemical name, the chemical IUPAC name, the chemical CAS #, the formulation of the chemical use, the LC50 (lethal concentration of one-half test organisms) concentration reported, the experimental time, the fish species life stage/size (if reported), the test type, the water temperature (if reported), the water pH (if reported), the chemical purity, the data citation, the journal article, and the EPA (US Environmental Protection Agency) citation.
(+)	Can be clicked to expand the column width when the text is larger than the provided space.
Columns can be sorted by clicking on the individual headings. Chemicals are hyper-linked to the National Institute of Health’s (NIH) Hazardous Substance Data Bank (HSDB) website by the CAS. A few chemicals are not reported to the HSDB, for those chemical the Pesticide Action Network (PAN) data base is used as the hyper-link address. Some chemicals have not been reported to the NIH, PAN, or other agencies – these chemicals may have additional information available from private organizations. Chemical descriptor data was calculated using the ChemAxon website: http://www.chemicalize.org/

Fish Toxicant Database