Detailed Information on Publication Record

GLUGE, Juliane and Martin SCHERINGER. Evaluation of Physicochemical Property Data in the ECHA Database. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA. UNITED STATES: AIP PUBLISHING, 2023, vol. 52, No 4, p. 1-18. ISSN 0047-2689. Available from: https://dx.doi.org/10.1063/5.0153030.

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TY  - JOUR
ID  - 2345838
AU  - Gluge, Juliane - Scheringer, Martin
PY  - 2023
TI  - Evaluation of Physicochemical Property Data in the ECHA Database
JF  - JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
VL  - 52
IS  - 4
SP  - 1-18
EP  - 1-18
PB  - AIP PUBLISHING
SN  - 00472689
KW  - WATER PARTITION-COEFFICIENTS
KW  - HYDROPHOBIC CHEMICALS
KW  - PREDICTION
UR  - https://pubs.aip.org/aip/jpr/article/52/4/043101/2916361/Evaluation-of-Physicochemical-Property-Data-in-the
N2  - The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol-water partition coefficient (log(10) K-OW), solubility in water (S-W), vapor pressure (p(V)), air-water partition coefficient, boiling point (T-b), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log(10) K-OW > 8, S-W < 10(-3) mg/l, p(V) < 10(-6) Pa, and T-b > 400 degrees C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.
ER  -

Basic information
Original name	Evaluation of Physicochemical Property Data in the ECHA Database
Authors	GLUGE, Juliane and Martin SCHERINGER (756 Switzerland, guarantor, belonging to the institution).
Edition	JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, UNITED STATES, AIP PUBLISHING, 2023, 0047-2689.

Other information
Original language	English
Type of outcome	Article in a journal
Field of Study	10300 1.3 Physical sciences
Country of publisher	United States of America
Confidentiality degree	is not subject to a state or trade secret
WWW	URL
Impact factor	Impact factor: 4.300 in 2022
RIV identification code	RIV/00216224:14310/23:00132399
Organization unit	Faculty of Science
Doi	http://dx.doi.org/10.1063/5.0153030
UT WoS	001084966400001
Keywords in English	WATER PARTITION-COEFFICIENTS; HYDROPHOBIC CHEMICALS; PREDICTION
Tags	rivok
Tags	International impact, Reviewed
Changed by	Changed by: Mgr. Michaela Hylsová, Ph.D., učo 211937. Changed: 4/12/2023 09:15.

Abstract
The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol-water partition coefficient (log(10) K-OW), solubility in water (S-W), vapor pressure (p(V)), air-water partition coefficient, boiling point (T-b), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log(10) K-OW > 8, S-W < 10(-3) mg/l, p(V) < 10(-6) Pa, and T-b > 400 degrees C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.

Abstract

The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol-water partition coefficient (log(10) K-OW), solubility in water (S-W), vapor pressure (p(V)), air-water partition coefficient, boiling point (T-b), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log(10) K-OW > 8, S-W < 10(-3) mg/l, p(V) < 10(-6) Pa, and T-b > 400 degrees C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.