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R S Boethling

Publications and source records attributed to R S Boethling.

10 recordsLinked to original sources
PubMed1995

U.S. EPA regulatory perspectives on the use of QSAR for new and existing chemical evaluations.

As testing is not required, ecotoxicity or fate data are available for approximately 5% of the approximately 2,300 new chemicals/year (26,000 + total) submitted to the US-EPA. The EPA's Office of Pollution Prevention and Toxics (OPPT) regulatory program was forced to develop and rely upon QSARs to estimate the ecotoxicity and fate of most of the new chemicals evaluated for hazard and risk assessment. QSAR methods routinely result in ecotoxicity estimations of acute and chronic toxicity to fish, aquatic invertebrates, and algae, and in fate estimations of physical/chemical properties, degradation, and bioconcentration. The EPA's Toxic Substances Control Act (TSCA) Inventory of existing chemicals currently lists over 72,000 chemicals. Most existing chemicals also appear to have little or no ecotoxicity or fate data available and the OPPT new chemical QSAR methods now provide predictions and cross-checks of test data for the regulation of existing chemicals. Examples include the Toxics Release Inventory (TRI), the Design for the Environment (DfE), and the OECD/SIDS/HPV Programs. QSAR screening of the TSCA Inventory has prioritized thousands of existing chemicals for possible regulatory testing of: 1) persistent bioaccumulative chemicals, and 2) the high ecotoxicity of specific discrete organic chemicals.

Animals↗
PubMed1991

Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base.

A file of evaluated biodegradation data was used to develop a model for predicting aerobic biodegradability from chemical structure alone. Chemicals were initially divided into three groups: (i) chemicals that degrade rapidly under most environmental conditions without requiring acclimation; (ii) chemicals that degrade slowly or not at all; and (iii) chemicals that are biodegradable, but only after an acclimation period. Chemicals in the first two groups were then used to develop a model for classifying chemicals as rapidly or not rapidly biodegradable. The model is based on linear regression against 34 preselected substructures, and correctly classifies 92% (211 or 229) of the chemicals in the final training set.

Aerobiosis↗
PubMed1991

Performance of on-line chemical property estimation methods with TSCA premanufacture notice chemicals.

CHEMEST is an interactive on-line system for estimating chemical properties important in environmental fate assessment. In 1988 we described an extensive validation study of CHEMEST. That study showed that for existing chemicals, most properties could be estimated with accuracy sufficient for screening-level assessment. Reported here are the results of a study of system performance with "new" chemicals, for which Premanufacture Notices (PMNs) must be submitted under the Toxic Substances Control Act. Measured values of key properties were retrieved for more than 300 PMN chemicals having discrete structures, which represented the majority of notices with submitted data that were received by the U.S. Environmental Protection Agency during the period 1979-1990. The measured values were compared to estimates from AUTOCHEM, an automated version of CHEMEST. Errors were generally greater than those for existing chemicals, as expected. Water solubility and the octanol/water partition coefficient (Kow) were estimated with acceptable accuracy, but the results for melting point and boiling point indicate that additional effort is needed to improve the estimation methods.

Chemical Industry↗
PubMed1989

Expert systems survey on biodegradation of xenobiotic chemicals.

To determine the feasibility of developing an expert system for biodegradability assessment, a survey was conducted in which biodegradation experts were asked to estimate rates and products of degradation for 50 chemicals. These chemicals, which varied widely in structure, were considered representative of the spectrum of premanufacture notice chemicals subject to EPA review under the Toxic Substances Control Act. There was substantial agreement among the 22 experts on both sites of initial attack and rates of degradation. The approximate order in which various groups were viewed as contributing to aerobic biodegradability is as follows: ester, amide, anhydride greater than hydroxyl greater than carboxyl, epoxide, site of unsaturation greater than benzene ring, methyl, methylene. Hydrolyzable groups, azo bonds, halogens, and nitro groups were preferred sites of anaerobic attack. Among the negative influences on aerobic biodegradability were molecular mass, branching, halogenation, and nitrogen heterocycles. Results also indicate that estimates of removal by biodegradation in aerobic wastewater treatment and time for aerobic ultimate and primary degradation were well correlated, and that the predictive value of such correlations could be improved using correction factors for certain classes of chemicals. The results lend support to existing rules of thumb, but also offer additional insight that will prove useful in designing a prototype system.

Biodegradation, Environmental↗
PubMed1988

Validation of CHEMEST, an on-line system for the estimation of chemical properties.

CHEMEST is an on-line system for estimating physical/chemical properties important in the assessment of environmental fate of chemicals. Measured values of boiling point, melting point, vapor pressure, water solubility, and soil organic carbon partition coefficient (Koc) were compared to values estimated by CHEMEST, for more than 170 chemicals. The chemicals were composed of seven classes: alcohols, aldehydes and ketones, amines, carbamates, esters, ethers, and phenols. Mean errors for boiling and melting point were 22.6 and 36.2 degrees C, respectively, with relatively little variability among classes. Carbamates were an exception, accuracy being much lower for both properties. Vapor pressures were quite accurately estimated, measured and estimated values generally differing by less than a factor of two. Mean error factors for water solubility and Koc were somewhat higher, but nevertheless better than the order of magnitude accuracy commonly assumed. Solubility was very inaccurately estimated for the phenols, however. The results indicate that, for the chemicals and properties studied, estimated values were sufficiently accurate for screening-level fate assessment. TSTCHEM, a revised version of CHEMEST, out-performed the latter with respect to the accuracy of solubility and vapor pressure estimates.

Chemical Phenomena↗
PubMed1979

Effect of concentration of organic chemicals on their biodegradation by natural microbial communities.

The effect of concentration on the biodegradation of synthetic organic chemicals by natural microbial communities was investigated by adding individual C-labeled organic compounds to stream water at various initial concentrations and measuring the formation of CO(2). The rate of degradation of p-chlorobenzoate and chloroacetate at initial concentrations of 47 pg/ml to 47 mug/ml fell markedly with lower initial concentrations, although half or more of the compound was converted to CO(2) in 8 days or less. On the other hand, little mineralization of 2,4-dichlorophenoxyacetate and 1-naphthyl-N-methylcarbamate, or the naphthol formed from the latter, occurred when these compounds were present at initial concentrations of 2 to 3 ng/ml or less, although 60% or more of the chemical initially present at higher concentrations was converted to CO(2) in 6 days. It is concluded that laboratory tests of biodegradation involving chemical concentrations greater than those in nature may not correctly assess the rate of biodegradation in natural ecosystems and that low substrate concentration may be important in limiting biodegradation in natural waters.

Journal Article↗
PubMed1975

Purification and properties of a serine protease from Pseudomonas matophilia.

The extracellular protease of Pseudomonas maltophilia was partially purified by ammonium sulfate precipitation and chromatography on Sephadex G-75 and Bio-rex 70. Gel electrophoresis revealed minor impurities. The enzyme exhibited the following properties: (i) molecular weight, 35,000; (ii) A see article; 10.8; (iii) isoelectric point, 9.3; (iv) pH optimum, 10.0; (v)s20, w equal 3.47. The enzyme was rapidly inactivated by ethylenediaminetetracetate, but activity could be partially restored with divalent cations. Of those tested, Ca2+, Sr2+, Ba2+, Co2+, Cu2+, Mg2+, and Zn2+ were all effective. Both phenylmethylsulfonylfluoride and diisopropylfluorophosphate were powerful inhibitors of protease activity, but L-1-tosylamide-2-phenylethylchloromethyl ketone, iodoacetic acid, and iodoacetamide were without effect. The enzyme hydrolyzed the esters N-acetyl-L-tyrosine ethyl ester and alpha-N-benzoyl-L-arginine ethyl ester (BAEE) with Km values of 10.4 and 3.4 mM, respectively. The hydrolysis of BAEE was also inhibited by phenylarsonic acids. The kinetics of inhibition by m-nitrophenylarsonate were of the mixed type, and the K1 was 1.8 mM. The data followed a theoretical curve for a 1:1 enzyme-inhibitor complex with a dissociation constant of 1.8 mM. Inhibition by m-nitrophenylarsonate was pH dependent and followed a theoretical curve for the titration of a protonated group with a pKa of 7.0.

Ammonium Sulfate↗
PubMed1975

Regulation of extracellular protease secretion in Pseudomonas maltophilia.

Cells grown in minimal medium and harvested in late exponential phase secreted extracellular protease linearly when suspended at high density in fresh medium. If the cells were suspended with 0.2% (wt/vol) yeast extract and no additional carbon source, the rate of exoenzyme production was increased several-fold. When pyruvate, L-malate, succinate, or alpha-ketoglutarate was added, repression of exoenzyme secretion was observed. The most effective repressor was alpha-ketoglutarate. These compounds were also preferred substrates for growth of Pseudomonas maltophilia. The data suggest that exoenzyme secretion is controlled by a mechanism similar to catabolite repression. In support of this was the observation that alpha-ketoglutarate repressed exoenzyme secretion preferentially with respect to total protein synthesis. The addition of inhibitors that affect protein synthesis indicated that exoenzyme secretion is several times more sensitive than is total protein synthesis. The addition of chloramphenicol and rifamycin-SV to actively secreting cell suspensions suggested that de novo protein synthesis is required, but that exoenzyme secretion may be supported for at least 30 min in the absence of messenger synthesis. Rifamycin-insensitive protease secretion could be reversed by either alpha-ketoglutarate or chloramphenicol, suggesting that alpha-ketoglutarate is coupled to a post-transcriptional control mechanism.

Alanine↗