Quantitative modeling of soil sorption for xenobiotic chemicals

Journal Article · Wed Nov 01 04:00:00 EST 1989 · Environmental Health Perspectives; (USA)

DOI:https://doi.org/10.2307/3430654· OSTI ID:6996116

Sabljic, A ^[1]

---

1. Institute Rudjer Boskovic, Croatia (Yugoslavia)

Experimentally determining soil sorption behavior of xenobiotic chemicals during the last 10 years has been costly, time-consuming, and very tedious. Since an estimated 100,000 chemicals are currently in common use and new chemicals are registered at a rate of 1000 per year, it is obvious that our human and material resources are insufficient to experimentally obtain their soil sorption data. Much work is being done to find alternative methods that will enable us to accurately and rapidly estimate the soil sorption coefficients of pesticides and other classes of organic pollutants. Empirical models, based on water solubility and n-octanol/water partition coefficients, have been proposed as alternative, accurate methods to estimate soil sorption coefficients. An analysis of the models has shown (a) low precision of water solubility and n-octanol/water partition data, (b) varieties of quantitative models describing the relationship between the soil sorption and above-mentioned properties, and (c) violations of some basic statistical laws when these quantitative models were developed. During the last 5 years considerable efforts were made to develop nonempirical models that are free of errors imminent to all models based on empirical variables. Thus far molecular topology has been shown to be the most successful structural property for describing and predicting soil sorption coefficients. The first-order molecular connectivity index was demonstrated to correlate extremely well with the soil sorption coefficients of polycyclic aromatic hydrocarbons (PAHs), alkylbenzenes, chlorobenzenes, chlorinated alkanes and alkenes, heterocyclic and heterosubstituted PAHs, and halogenated phenols. The average difference between predicted and observed soil sorption coefficients is only 0.2 on the logarithmic scale (corresponding to a factor of 1.5). 63 references.

• OSTI ID: 6996116
• Journal Information: Environmental Health Perspectives; (USA), Journal Name: Environmental Health Perspectives; (USA) Vol. 83; ISSN 0091-6765; ISSN EVHPA
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
540220* -- Environment
Terrestrial-- Chemicals Monitoring & Transport-- (1990-)
ADSORPTION
AROMATICS
BENZENE
CHEMISTRY
CHLORINATED ALIPHATIC HYDROCARBONS
CHLORINATED AROMATIC HYDROCARBONS
CONTAMINATION
DOCUMENT TYPES
HALOGENATED ALIPHATIC HYDROCARBONS
HALOGENATED AROMATIC HYDROCARBONS
HYDROCARBONS
HYDROXY COMPOUNDS
LAND POLLUTION
MATHEMATICAL MODELS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHENOLS
POLLUTION
POLYCYCLIC AROMATIC HYDROCARBONS
REVIEWS
SOIL CHEMISTRY
SOILS
SOLUBILITY
SORPTION
XENOBIOTICS