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Assessment of exposure-relevant substance properties; Abschaetzung von expositionsrelevanten Substanzeigenschaften

Technical Report:

Abstract

Mathematical models for simulating the behavior of chemicals in the environment require input of both data regarding environmental properties, and the chemicals to be studied. Among substance data, physico-chemical properties and information on reactivity, especially regarding biodegradation, are most important. However, these data are not known to the extent required for the majority of environmentally relevant compounds. From this arises the necessity to provide methods for assessing exposure-relevant substance data. This report presents the computer program DTEST, a program for assessing physico-chemical properties such as solubility in water or partition coefficients via property-property relations. DTEST disposes over a net of such relations, permitting automated operation on the basis of the data available for the individual case and - consequently - processing of comprehensive lists of substances. Moreover, known (experimental) data can be subjected to a plausibility check by means of a special routine. Regarding biodegradation, a method is discussed for transforming verbal characterizations of the biodegradation of chemicals as they are frequently encountered in literature into speed constants for first order reactions. The program RLTEC, finally, permits to determine the entrance pathways of chemicals into the environmental media air, water and soil, and to make rough assessments of the respective  More>>
Authors:
Brueggemann, R; Muenzer, B; Altschuh, J [1] 
  1. GSF-Forschungszentrum fuer Umwelt und Gesundheit GmbH, Neuherberg (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien (PUC)
Publication Date:
Jan 01, 1992
Product Type:
Technical Report
Report Number:
GSF-5/92
Reference Number:
SCA: 540110; 540210; 540310; PA: DE-92:015343; SN: 93000903639
Resource Relation:
Other Information: PBD: Jan 1992
Subject:
54 ENVIRONMENTAL SCIENCES; ORGANIC COMPOUNDS; BIODEGRADATION; MATHEMATICAL MODELS; D CODES; CHEMICAL PROPERTIES; PHYSICAL PROPERTIES; ENVIRONMENTAL EXPOSURE PATHWAY; REACTION KINETICS; 540110; 540210; 540310; BASIC STUDIES
OSTI ID:
10104959
Research Organizations:
GSF - Forschungszentrum fuer Umwelt und Gesundheit GmbH, Neuherberg (Germany)
Country of Origin:
Germany
Language:
German
Other Identifying Numbers:
Other: ON: DE93742654; TRN: DE9215343
Availability:
OSTI; NTIS (US Sales Only)
Submitting Site:
DE
Size:
39 p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Brueggemann, R, Muenzer, B, and Altschuh, J. Assessment of exposure-relevant substance properties; Abschaetzung von expositionsrelevanten Substanzeigenschaften. Germany: N. p., 1992. Web.
Brueggemann, R, Muenzer, B, & Altschuh, J. Assessment of exposure-relevant substance properties; Abschaetzung von expositionsrelevanten Substanzeigenschaften. Germany.
Brueggemann, R, Muenzer, B, and Altschuh, J. 1992. "Assessment of exposure-relevant substance properties; Abschaetzung von expositionsrelevanten Substanzeigenschaften." Germany.
@misc{etde_10104959,
title = {Assessment of exposure-relevant substance properties; Abschaetzung von expositionsrelevanten Substanzeigenschaften}
author = {Brueggemann, R, Muenzer, B, and Altschuh, J}
abstractNote = {Mathematical models for simulating the behavior of chemicals in the environment require input of both data regarding environmental properties, and the chemicals to be studied. Among substance data, physico-chemical properties and information on reactivity, especially regarding biodegradation, are most important. However, these data are not known to the extent required for the majority of environmentally relevant compounds. From this arises the necessity to provide methods for assessing exposure-relevant substance data. This report presents the computer program DTEST, a program for assessing physico-chemical properties such as solubility in water or partition coefficients via property-property relations. DTEST disposes over a net of such relations, permitting automated operation on the basis of the data available for the individual case and - consequently - processing of comprehensive lists of substances. Moreover, known (experimental) data can be subjected to a plausibility check by means of a special routine. Regarding biodegradation, a method is discussed for transforming verbal characterizations of the biodegradation of chemicals as they are frequently encountered in literature into speed constants for first order reactions. The program RLTEC, finally, permits to determine the entrance pathways of chemicals into the environmental media air, water and soil, and to make rough assessments of the respective mass flows. (orig.). [Deutsch] Mathematische Modelle zur Simulation des Verhaltens von Chemikalien in der Umwelt benoetigen als Eingabe sowohl Daten ueber Umwelteigenschaften als ueber die zu betrachtenden Chemikalien. Bei den Substanzdaten stehen die physikalisch-chemischen Eigenschaften und Informationen zur Reaktivitaet, insbesondere zum Bioabbau, im Vordergrund. Diese Daten sind allerdings fuer die Mehrzahl der umweltrelevanten Verbindungen nicht im erforderlichen Umfang bekannt. Es ergibt sich damit die Notwendigkeit, Methoden zur Abschaetzung von expositionsrelevanten Substanzdaten zur Verfuegung zu stellen. Im vorliegenden Bericht wird das Rechenprogramm DTEST vorgestellt, mit dem physikalisch-chemische Eigenschaften, wie z.B. die Wasserloeslichkeit oder Verteilungskoeffizienten, ueber Eigenschafts-Eigenschafts-Beziehungen abgeschaetzt werden koennen. DTEST verfuegt ueber ein Netz solcher Beziehungen, das - ausgehend von den im Einzelfall zur Verfuegung stehenden Daten - einen automatisierten Ablauf erlaubt und damit auch die Bearbeitung umfangreicher Substanzlisten ermoeglicht. Darueber hinaus koennen mittels einer speziellen Routine bekannte (experimentelle) Daten einer Plausibilitaetskontrolle unterzogen werden. Zum Bioabbau wird ein Verfahren diskutiert, die in der Literatur haeufig anzutreffenden verbalen Charakterisierungen der Bioabbaubarkeit von Chemikalien in Geschwindigkeitskonstanten fuer Reaktionen 1. Ordnung umzusetzen. Mit Hilfe des Programms RLTEC koennen schliesslich die Eintrittspfade von Chemikalien in die Umweltmedien Luft, Wasser und Boden bestimmt und die jeweiligen Massenfluesse grob abgeschaetzt werden. (orig.).}
place = {Germany}
year = {1992}
month = {Jan}
}