Predicting Vapour Pressures of Organic Compounds from Their Chemical Structure for Classification According to the VOCDirective and Risk Assessment in General.

摘要

The use of organic compounds in the European Union will in the future be regulated in accordance with the Council Directive 1999/13/EC of 11 March 1999 []. In this directive, any organic compound is considered to be a volatile organic compound (VOC) if it has a vapour pressure of 10 Pa or more at 20°C, or has a corresponding volatility under the particular condition of use. Introduction of such a limit will sometimes create problems, because vapour pressures cannot be determined with an infinite accuracy. Published data on vapour pressures for a true VOC will sometimes be found to be below 10 Pa and vice versa. When the same limit was introduced in the USA, a considerable amount of time and money were spent in vain on comparing incommensurable data [].In this paper, a model is presented for prediction of the vapour pressures of VOCs at 20°C from their chemical (UNIFAC) structure. The model is implemented in a computer program, named P_PREDICT, which has larger prediction power close to 10 Pa at 20°C than the other models tested. The main advantage of the model, however, is that no experimental data, which will introduce uncertainty in the predictions, is needed. Classification using P_PREDICT, which only predicts one value for a given UNIFAC structure, is proposed. Organic compounds, which can be described by the UNIFAC groups in the present version of P_PREDICT, therefore, can be classified unambiguously as either VOCs or non-VOCs.Most people, including the present authors, feel uneasy about prioritising precision above accuracy. Modelling vapour pressures, however, could save a lot of money and the errors introduced are not large enough to have any substantial adverse effects for neither human beings nor the environment. A method for calculating vapour pressures at other temperatures than 20°C is tested with a dubious result. This method is used for EU risk assessment of new and existing chemicals.