Software for Environmental Assessment

Lead (IEUBK) 0.99d
Estimates probability distribution of blood lead concentration in children from data on levels of lead in various environmental media by implementing the EPA Integrated Exposure Uptake Biokinetic (IEUBK) Model for Lead in Children. Developed under contract to EPA/ECAO-Cin.

Integrated Stochastic Exposure (ISE) Model
Implements a Monte Carlo approach to the exposure and uptake modules of the EPA Integrated Exposure Uptake Biokinetic (IEUBK) Model for Lead in Children.

Cadmium Dietary Exposure Model (CDEM)
Estimates dietary cadmium intakes based on an integration of food consumption patterns for the U.S. population based on NHANES III, and food cadmium concentrations based on the FDA Total Diet Survey. Developed under a cooperative agreement with EPA/NCEA-Cin.

SMUSHT
Implements a likelihood ratio test for evaluating the compatibility of two data sets to a common multistage dose-response model. Developed under contract to EPA/ECAO-Cin.

MWC Software Package
Implements the exposure and risk assessment models of the MWC methodology. Developed under contract to EPA/ECAO-Cin.

Environmental Fate Data Bases^® (EFDB)
This database was developed at SRC and is comprised of several interrelated files, DATALOG (346,425 records for 16,416 chemicals), CHEMFATE 17,212 records for 1,728 chemicals), BIOLOG (63,719 records for 7,889 chemicals), and BIODEG (5,821 records). These data files contain both numeric and evaluated information related to the fate and transport of chemicals in the environment. Portions of these files are included in NLM’s HSDB file and are peer reviewed by a panel of scientific experts convened by NLM.

ChemBase^® Chemical Pointer File^©
Contains chemical structures (15,000), chemical names (20,000), and fields indicating if the chemical is (1) in EPA's List of Lists [SARA Section 313 Toxic Release Inventory (TRI) chemicals, SARA Section 302 Extremely Hazardous chemicals, CERCLA RQ chemicals, and RCRA RQ chemicals], (2) in the TSCA Inventory, (3) in the National Library of Medicine's Hazardous Substances Data Bank (record number is included too), (4) in one of the six files in SRC's Environmental Fate Data Bases as well as the Toxic Substances Control Act Test Submissions (TSCATS) file, and (5) in the Pomona College MEDCHEM data base of octanol/water partition coefficients or the ARIZONA dATABASE of water solubility values from Samuel Yalkowsky at the University of Arizona.

ISIS^®/Base Physical Properties Data Base^©
Contains chemical structures, names and physical properties (melting point, boiling point, water solubility, vapor pressure, dissociation constant, octanol/water partition coefficient, and Henry's Law constant) for over 13,000 chemicals.

Atmospheric Oxidation Rate Program^©
Estimates the gas-phase reaction rate between organic chemicals and hydroxyl radicals from SMILES notation stucture using the estimation methods developed by Dr. Roger Atkinson and co-workers [Internat J Chem Kinetics 19: 799-828 (1987); Chem Rev 85: 69-201 (1985); Environ Toxicol Chem 7: 435-442 (1988)]. Ozone reaction rates are also estimated for olefinic and acetylenic compounds [Chem Rev 84: 437-470 (1984)].

LOGKOW Program^©
Estimates the log octanol-water partition coefficient (log P) of organic chemicals from SMILES notation stucture using an atom/fragment contribution method developed at SRC. (J Pharm Sci, 84: 83-92 1995).

Henry's Law Constant Program^©
Calculates the Henry's Law constant (air/water partition coefficient) from SMILES notation structure nomenclature using both the group contribution and the bond contribution method of Hine and Mookerjee [J. Org. Chem. 40: 292-8 (1975), Environ. Toxicol. Chem. 10: 1283-93 (1991)].

Biodegradation Probability Program^©
Calculates the probability that a chemical under aerobic conditions with mixed cultures of microorganisms will biodegrade rapidly or slowly. It uses fragment constants developed using multiple linear and nonlinear regressions, and data from SRC's data base of evaluated biodegradation data (BIODEG file) [(Environ. Toxic. Chem. 11:593-603 (1992)].

PC-HYDRO^© (Hydrolysis Rates)
Calculates the hydrolysis rate constant for esters, carbamates, halomethanes, alkyl halides, and epoxides from SMILES notation structure using a method developed by the U.S. EPA's OPPT.

PC-KOC^© (Soil Adsorption)
Calculates the soil or sediment adsorption coefficient (Koc) (ratio of the chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium). SMILES notation structural input is used to calculate the Koc from a correlation to the molecular connectivity indices and correction factors for certain chemical classes. [Environ. Sci. Technol. 26:1560-67 (1992)].

DERMAL^©
Estimates the dermal permeability coefficient (Kp) and the dermally absorbed dose per event (DAevent) of organic compounds using SMILES chemical structure input and LOGKOW^© to estimate the octanol/water partition coefficient (U.S. EPA Dermal Exposure Assessment: Principles and Applications (EPA/600/8-91-011B, January 1992).

WS/KOW^©
Estimates the water solubility using SMILES chemical structure input and the measured or estimated Kow value (from the LOGKOW© program), the measured or estimated melting point (MP; only if the compound is a solid)(use of MP is optional), the molecular weight, and substructural correction factors (15 substructures)(details of the method will be available shortly [Environ. Toxicol. Chem. 15: 100-106 (1996)].

MPBPVP^©
Estimates the melting point (MP), boiling point (BP), and vapor pressure (VP) of organic compounds. The estimation methodology for BP is an adaptation of the Stein and Brown method [J Chem Inf Comput Sci 34: 581-7 (1994)].

BCFWIN^©
Estimates the bioconcentration factor (BCF) using SMILES chemical structure input and the measured or estimated Kow value (from the LOGKOW^© program), and substructural correction factors (details of the method have been submitted for publication).

ECOSAR
Estimates the aquatic toxicity of chemicals based upon their similarity of structure to chemicals for which the aquatic toxicity has been previously measured. Most calculations are based upon the octanol/water partition coefficient.

Data Base of SMILES Notations
Database of approximately 103,000 SMILES notations that allows users of the above nine programs to enter a CAS Registry Number and have the SMILES notation automatically entered.

Estimation Programs Interface (EPI)^©
Transfers a single SMILES notation to the structure estimation programs noted above (excluding DERMAL^©) for convenient automatic execution of each program in succession. In addition, the interface program executes the WVOL (Volatilization Rate from Water) and the STP (Sewage Treatment Plant Fugacity Model) programs by transferring the molecular weight, the Henry's Law constant (HLC), and the log octanol-water partition coefficient and various volatilization parameters to WVOL and STP.