Evaluation of Physicochemical Property Data in the ECHA Database

IF 4.4 2区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physical and Chemical Reference Data Pub Date : 2023-10-13 DOI:10.1063/5.0153030

Juliane Glüge, Martin Scheringer

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引用次数: 0

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 (log10 KOW), solubility in water (SW), vapor pressure (pV), air–water partition coefficient, boiling point (Tb), 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 log10 KOW > 8, SW < 10−3 mg/l, pV < 10−6 Pa, and Tb > 400 °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.

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ECHA数据库中理化性质数据的评价

欧洲化学品管理局(ECHA)的数据库是包含物理化学性质的最重要的数据库之一，也因为这些数据用于欧洲经济区的化学品监管。本研究考察了ECHA数据库中辛醇-水对数分配系数(log10 KOW)、水中溶解度(SW)、蒸汽压(pV)、空气-水分配系数、沸点(Tb)、OH自由基降解的二阶速率常数和土壤吸附系数等数据的可用性和质量。为了对数据进行评估，使用COSMOtherm对大多数在欧盟化学品注册、评估、授权和限制条例(REACH)下完全注册的单组分、中性有机物质进行了计算。为了确保COSMOtherm数据不存在系统误差，COSMOtherm数据与PHYSPROP数据库(一个人工管理的实验特性数据数据库)中的数据进行了对比。COSMOtherm与ECHA数据库中的实验数据的比较表明，在许多终点上，数据是一致的(在一些变异范围内)。但是，也有某些范围存在很大差异。其中包括log10 >8、w & &;10−3mg /l, pV <10−6 Pa, Tb >400°C。非实验数据与COSMOtherm值之间的偏差平均大于实验数据与COSMOtherm值之间的偏差。通过这项研究，我们为未来可用于这些化学品危害和风险评估的4400多种物质提供了COSMOtherm数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physical and Chemical Reference Data 化学-化学综合

CiteScore

6.90

自引率

11.60%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews may also be included if they document a reference database, review the data situation in a field, review reference-quality measurement techniques, or review data evaluation methods.